2-[4-[cyclopropyl(difluoro)methyl]phenyl]butanoic acid

C14H16F2O2 — CID 116992413

IUPAC2-[4-[cyclopropyl(difluoro)methyl]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(C(F)(F)C2CC2)cc1
InChIInChI=1S/C14H16F2O2/c1-2-12(13(17)18)9-3-5-10(6-4-9)14(15,16)11-7-8-11/h3-6,11-12H,2,7-8H2,1H3,(H,17,18)
InChIKeyMMZKFUBIEKQVKR-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.77
Rot. Bonds5

About 2-[4-[cyclopropyl(difluoro)methyl]phenyl]butanoic acid

2-[4-[cyclopropyl(difluoro)methyl]phenyl]butanoic acid (PubChem CID 116992413) has the molecular formula C14H16F2O2 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-[4-[cyclopropyl(difluoro)methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name2-[4-[cyclopropyl(difluoro)methyl]phenyl]butanoic acid
PubChem CID116992413
Molecular FormulaC14H16F2O2
Molecular Weight254.28 g/mol
Exact Mass254.11
IUPAC Name2-[4-[cyclopropyl(difluoro)methyl]phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(C(F)(F)C2CC2)cc1
InChIInChI=1S/C14H16F2O2/c1-2-12(13(17)18)9-3-5-10(6-4-9)14(15,16)11-7-8-11/h3-6,11-12H,2,7-8H2,1H3,(H,17,18)
InChIKeyMMZKFUBIEKQVKR-UHFFFAOYSA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-(1-fluoroethyl)phenyl]butanoic acid
CID 175420495
2-(4-nitrosophenyl)butanoic acid
CID 175674505
2-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 68887185
2-(4-sulfanylphenyl)butanoic acid
CID 19823895
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
2-[3,5-bis(trifluoromethyl)phenyl]butanoic acid
CID 23225987
3-[4-(trifluoromethyl)phenyl]pentan-2-one
CID 63196921
2-(4-benzoylphenyl)butanoic acid
CID 22621594
2-[4-(2-aminoethyl)phenyl]butanoic acid;hydrochloride
CID 70571817
2-(4-pyrrolidin-3-ylphenyl)butanoic acid
CID 116988501
1-[cyclopropyl(difluoro)methyl]-4-ethoxybenzene
CID 116841666
1-[cyclopropyl(difluoro)methyl]-4-(2-methylpropyl)benzene
CID 116841647

Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyclopropyl(difluoro)methyl]phenyl]butanoic acid?
The IUPAC name of 2-[4-[cyclopropyl(difluoro)methyl]phenyl]butanoic acid (CID 116992413) is 2-[4-[cyclopropyl(difluoro)methyl]phenyl]butanoic acid.
What is the SMILES notation for 2-[4-[cyclopropyl(difluoro)methyl]phenyl]butanoic acid?
The canonical SMILES for 2-[4-[cyclopropyl(difluoro)methyl]phenyl]butanoic acid is CCC(C(=O)O)c1ccc(C(F)(F)C2CC2)cc1.
What is the InChIKey of 2-[4-[cyclopropyl(difluoro)methyl]phenyl]butanoic acid?
The InChIKey is MMZKFUBIEKQVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O2/c1-2-12(13(17)18)9-3-5-10(6-4-9)14(15,16)11-7-8-11/h3-6,11-12H,2,7-8H2,1H3,(H,17,18).
What are the key properties of 2-[4-[cyclopropyl(difluoro)methyl]phenyl]butanoic acid?
2-[4-[cyclopropyl(difluoro)methyl]phenyl]butanoic acid has a molecular weight of 254.28 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyclopropyl(difluoro)methyl]phenyl]butanoic acid is sourced from PubChem (CID 116992413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).