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123557-91-5 molecular structure
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5,7-di-tert-butyl-3-hydroxy-3-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-one

ChemBase ID: 126142
Molecular Formular: C17H21F3O3
Molecular Mass: 330.3420496
Monoisotopic Mass: 330.14427919
SMILES and InChIs

SMILES:
FC(F)(F)C1(O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2OC1=O
Canonical SMILES:
O=C1Oc2c(C1(O)C(F)(F)F)cc(cc2C(C)(C)C)C(C)(C)C
InChI:
InChI=1S/C17H21F3O3/c1-14(2,3)9-7-10(15(4,5)6)12-11(8-9)16(22,13(21)23-12)17(18,19)20/h7-8,22H,1-6H3
InChIKey:
RVNOANDLZIIFHB-UHFFFAOYSA-N

Cite this record

CBID:126142 http://www.chembase.cn/molecule-126142.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,7-di-tert-butyl-3-hydroxy-3-(trifluoromethyl)-2,3-dihydro-1-benzofuran-2-one
IUPAC Traditional name
BHFF
Synonyms
BHFF
CAS Number
123557-91-5
PubChem SID
162220483
PubChem CID
4332683
Chemspider ID
3537035
Wikipedia Title
BHFF

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Wikipedia BHFF external link
PubChem 4332683 external link
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.134903  H Acceptors
H Donor LogD (pH = 5.5) 4.8466043 
LogD (pH = 7.4) 4.774294  Log P 4.847609 
Molar Refractivity 79.9391 cm3 Polarizability 30.345322 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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