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370-56-9 molecular structure
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propan-2-yl N-[3-(trifluoromethyl)phenyl]carbamate

ChemBase ID: 93250
Molecular Formular: C11H12F3NO2
Molecular Mass: 247.2136896
Monoisotopic Mass: 247.08201329
SMILES and InChIs

SMILES:
N(c1cc(ccc1)C(F)(F)F)C(=O)OC(C)C
Canonical SMILES:
CC(OC(=O)Nc1cccc(c1)C(F)(F)F)C
InChI:
InChI=1S/C11H12F3NO2/c1-7(2)17-10(16)15-9-5-3-4-8(6-9)11(12,13)14/h3-7H,1-2H3,(H,15,16)
InChIKey:
BXBUGIFDTNEDNS-UHFFFAOYSA-N

Cite this record

CBID:93250 http://www.chembase.cn/molecule-93250.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propan-2-yl N-[3-(trifluoromethyl)phenyl]carbamate
IUPAC Traditional name
isopropyl N-[3-(trifluoromethyl)phenyl]carbamate
Synonyms
Isopropyl 3-(trifluoromethyl)carbanilate
CAS Number
370-56-9
MDL Number
MFCD00018023
PubChem SID
162079935
PubChem CID
136202

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 136202 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.92566  H Acceptors
H Donor LogD (pH = 5.5) 3.4814787 
LogD (pH = 7.4) 3.4814775  Log P 3.4814787 
Molar Refractivity 57.6857 cm3 Polarizability 20.799713 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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