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220107-35-7 molecular structure
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2-{[(tert-butoxy)carbonyl]amino}-5-(trifluoromethoxy)benzoic acid

ChemBase ID: 100909
Molecular Formular: C13H14F3NO5
Molecular Mass: 321.2491696
Monoisotopic Mass: 321.08240721
SMILES and InChIs

SMILES:
O(c1cc(c(cc1)NC(=O)OC(C)(C)C)C(=O)O)C(F)(F)F
Canonical SMILES:
O=C(OC(C)(C)C)Nc1ccc(cc1C(=O)O)OC(F)(F)F
InChI:
InChI=1S/C13H14F3NO5/c1-12(2,3)22-11(20)17-9-5-4-7(21-13(14,15)16)6-8(9)10(18)19/h4-6H,1-3H3,(H,17,20)(H,18,19)
InChIKey:
CGTVYIKYCQGZEO-UHFFFAOYSA-N

Cite this record

CBID:100909 http://www.chembase.cn/molecule-100909.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(tert-butoxy)carbonyl]amino}-5-(trifluoromethoxy)benzoic acid
IUPAC Traditional name
2-[(tert-butoxycarbonyl)amino]-5-(trifluoromethoxy)benzoic acid
Synonyms
2-(tert-Butoxycarbonylamino)-5-(trifluoromethoxy)benzoic acid
tert-Butyl N-[2-carboxy-4-(trifluoromethoxy)phenyl]carbamate
2-[(TERT-BUTOXYCARBONYL)AMINO]-5-(TRIFLUOROMETHOXY)BENZOIC ACID
CAS Number
220107-35-7
MDL Number
MFCD01862097
PubChem SID
162087545
PubChem CID
2773441

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773441 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9272187  H Acceptors
H Donor LogD (pH = 5.5) 1.4444739 
LogD (pH = 7.4) 0.49028122  Log P 3.9729013 
Molar Refractivity 66.6767 cm3 Polarizability 25.910408 Å3
Polar Surface Area 84.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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