3-[4-(1,1-difluorobutyl)phenyl]butanoic acid

C14H18F2O2 — CID 116992163

IUPAC3-[4-(1,1-difluorobutyl)phenyl]butanoic acid
SMILESCCCC(F)(F)c1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C14H18F2O2/c1-3-8-14(15,16)12-6-4-11(5-7-12)10(2)9-13(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyMASXNVAXLWSILE-UHFFFAOYSA-N
MW256.29 g/mol
LogP4.16
Rot. Bonds6

About 3-[4-(1,1-difluorobutyl)phenyl]butanoic acid

3-[4-(1,1-difluorobutyl)phenyl]butanoic acid (PubChem CID 116992163) has the molecular formula C14H18F2O2 and a molecular weight of 256.29 g/mol. Its IUPAC name is 3-[4-(1,1-difluorobutyl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-(1,1-difluorobutyl)phenyl]butanoic acid
PubChem CID116992163
Molecular FormulaC14H18F2O2
Molecular Weight256.29 g/mol
Exact Mass256.13
IUPAC Name3-[4-(1,1-difluorobutyl)phenyl]butanoic acid
SMILESCCCC(F)(F)c1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C14H18F2O2/c1-3-8-14(15,16)12-6-4-11(5-7-12)10(2)9-13(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyMASXNVAXLWSILE-UHFFFAOYSA-N
XLogP4.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-difluorobutyl)phenyl]butanoic acid?
The IUPAC name of 3-[4-(1,1-difluorobutyl)phenyl]butanoic acid (CID 116992163) is 3-[4-(1,1-difluorobutyl)phenyl]butanoic acid.
What is the SMILES notation for 3-[4-(1,1-difluorobutyl)phenyl]butanoic acid?
The canonical SMILES for 3-[4-(1,1-difluorobutyl)phenyl]butanoic acid is CCCC(F)(F)c1ccc(C(C)CC(=O)O)cc1.
What is the InChIKey of 3-[4-(1,1-difluorobutyl)phenyl]butanoic acid?
The InChIKey is MASXNVAXLWSILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O2/c1-3-8-14(15,16)12-6-4-11(5-7-12)10(2)9-13(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,17,18).
What are the key properties of 3-[4-(1,1-difluorobutyl)phenyl]butanoic acid?
3-[4-(1,1-difluorobutyl)phenyl]butanoic acid has a molecular weight of 256.29 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-difluorobutyl)phenyl]butanoic acid is sourced from PubChem (CID 116992163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).