1,2-difluoroethyl 4-phenylbutanoate

C12H14F2O2 — CID 141160477

IUPAC1,2-difluoroethyl 4-phenylbutanoate
SMILESO=C(CCCc1ccccc1)OC(F)CF
InChIInChI=1S/C12H14F2O2/c13-9-11(14)16-12(15)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2
InChIKeyXWOZWRIWWGOAHJ-UHFFFAOYSA-N
MW228.24 g/mol
LogP2.82
Rot. Bonds6

About 1,2-difluoroethyl 4-phenylbutanoate

1,2-difluoroethyl 4-phenylbutanoate (PubChem CID 141160477) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 1,2-difluoroethyl 4-phenylbutanoate.

Molecular Properties

Compound Name1,2-difluoroethyl 4-phenylbutanoate
PubChem CID141160477
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name1,2-difluoroethyl 4-phenylbutanoate
SMILESO=C(CCCc1ccccc1)OC(F)CF
InChIInChI=1S/C12H14F2O2/c13-9-11(14)16-12(15)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2
InChIKeyXWOZWRIWWGOAHJ-UHFFFAOYSA-N
XLogP2.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-dimethylpentan-3-yl 4-phenylbutanoate
CID 146366962
benzyl 4-phenylbutanoate
CID 11961623
[2-amino-3-(4-phenylbutanoyloxy)propyl] 4-phenylbutanoate
CID 71612733
4-methylpentan-2-yl 5-phenylpentanoate
CID 91691729
trimethylsilyl 4-phenylbutanoate
CID 523833
but-3-yn-2-yl 5-phenylpentanoate
CID 91699543
dichloromethyl 3-phenylpropanoate
CID 174396202
bis(3-phenylpropyl) hexanedioate
CID 59854363
[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488
3-(4-phenylbutanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 156962951
[(3-fluorophenyl)-pyridin-2-ylmethyl] 4-phenylbutanoate
CID 56528308
bis(3-phenylpropyl) decanedioate
CID 91710064

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoroethyl 4-phenylbutanoate?
The IUPAC name of 1,2-difluoroethyl 4-phenylbutanoate (CID 141160477) is 1,2-difluoroethyl 4-phenylbutanoate.
What is the SMILES notation for 1,2-difluoroethyl 4-phenylbutanoate?
The canonical SMILES for 1,2-difluoroethyl 4-phenylbutanoate is O=C(CCCc1ccccc1)OC(F)CF.
What is the InChIKey of 1,2-difluoroethyl 4-phenylbutanoate?
The InChIKey is XWOZWRIWWGOAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c13-9-11(14)16-12(15)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2.
What are the key properties of 1,2-difluoroethyl 4-phenylbutanoate?
1,2-difluoroethyl 4-phenylbutanoate has a molecular weight of 228.24 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoroethyl 4-phenylbutanoate is sourced from PubChem (CID 141160477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).