2-[4-(1,1-difluorobutyl)phenyl]acetic acid

C12H14F2O2 — CID 116992158

IUPAC2-[4-(1,1-difluorobutyl)phenyl]acetic acid
SMILESCCCC(F)(F)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H14F2O2/c1-2-7-12(13,14)10-5-3-9(4-6-10)8-11(15)16/h3-6H,2,7-8H2,1H3,(H,15,16)
InChIKeyOMELSYOFCBSKHP-UHFFFAOYSA-N
MW228.24 g/mol
LogP3.21
Rot. Bonds5

About 2-[4-(1,1-difluorobutyl)phenyl]acetic acid

2-[4-(1,1-difluorobutyl)phenyl]acetic acid (PubChem CID 116992158) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 2-[4-(1,1-difluorobutyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(1,1-difluorobutyl)phenyl]acetic acid
PubChem CID116992158
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name2-[4-(1,1-difluorobutyl)phenyl]acetic acid
SMILESCCCC(F)(F)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H14F2O2/c1-2-7-12(13,14)10-5-3-9(4-6-10)8-11(15)16/h3-6H,2,7-8H2,1H3,(H,15,16)
InChIKeyOMELSYOFCBSKHP-UHFFFAOYSA-N
XLogP3.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluorobutyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(1,1-difluorobutyl)phenyl]acetic acid (CID 116992158) is 2-[4-(1,1-difluorobutyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(1,1-difluorobutyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(1,1-difluorobutyl)phenyl]acetic acid is CCCC(F)(F)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(1,1-difluorobutyl)phenyl]acetic acid?
The InChIKey is OMELSYOFCBSKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-2-7-12(13,14)10-5-3-9(4-6-10)8-11(15)16/h3-6H,2,7-8H2,1H3,(H,15,16).
What are the key properties of 2-[4-(1,1-difluorobutyl)phenyl]acetic acid?
2-[4-(1,1-difluorobutyl)phenyl]acetic acid has a molecular weight of 228.24 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluorobutyl)phenyl]acetic acid is sourced from PubChem (CID 116992158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).