2-[3-[cyclopropyl(difluoro)methyl]phenyl]acetic acid

C12H12F2O2 — CID 116992787

IUPAC2-[3-[cyclopropyl(difluoro)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(C(F)(F)C2CC2)c1
InChIInChI=1S/C12H12F2O2/c13-12(14,9-4-5-9)10-3-1-2-8(6-10)7-11(15)16/h1-3,6,9H,4-5,7H2,(H,15,16)
InChIKeyOHQCTQIHHMXOSO-UHFFFAOYSA-N
MW226.22 g/mol
LogP2.82
Rot. Bonds4

About 2-[3-[cyclopropyl(difluoro)methyl]phenyl]acetic acid

2-[3-[cyclopropyl(difluoro)methyl]phenyl]acetic acid (PubChem CID 116992787) has the molecular formula C12H12F2O2 and a molecular weight of 226.22 g/mol. Its IUPAC name is 2-[3-[cyclopropyl(difluoro)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[cyclopropyl(difluoro)methyl]phenyl]acetic acid
PubChem CID116992787
Molecular FormulaC12H12F2O2
Molecular Weight226.22 g/mol
Exact Mass226.08
IUPAC Name2-[3-[cyclopropyl(difluoro)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(C(F)(F)C2CC2)c1
InChIInChI=1S/C12H12F2O2/c13-12(14,9-4-5-9)10-3-1-2-8(6-10)7-11(15)16/h1-3,6,9H,4-5,7H2,(H,15,16)
InChIKeyOHQCTQIHHMXOSO-UHFFFAOYSA-N
XLogP2.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone
CID 55095836
1-(4-ethylcyclohexyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 65393505
4-[3-[cyclopropyl(difluoro)methyl]phenyl]butan-2-amine
CID 116992761
(2S)-2-amino-2-[3-(carboxymethyl)phenyl]propanoic acid
CID 6604768
2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]acetic acid
CID 118342919
1-cyclopropyl-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 103455718
1-(thian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 80623249
2-cyclopropyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]acetic acid
CID 62697267
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 171949810
2-[3-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]acetic acid
CID 119352029
6-methyl-1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 122083935
2-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid
CID 91875732

Frequently Asked Questions

What is the IUPAC name of 2-[3-[cyclopropyl(difluoro)methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[cyclopropyl(difluoro)methyl]phenyl]acetic acid (CID 116992787) is 2-[3-[cyclopropyl(difluoro)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[cyclopropyl(difluoro)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[cyclopropyl(difluoro)methyl]phenyl]acetic acid is O=C(O)Cc1cccc(C(F)(F)C2CC2)c1.
What is the InChIKey of 2-[3-[cyclopropyl(difluoro)methyl]phenyl]acetic acid?
The InChIKey is OHQCTQIHHMXOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O2/c13-12(14,9-4-5-9)10-3-1-2-8(6-10)7-11(15)16/h1-3,6,9H,4-5,7H2,(H,15,16).
What are the key properties of 2-[3-[cyclopropyl(difluoro)methyl]phenyl]acetic acid?
2-[3-[cyclopropyl(difluoro)methyl]phenyl]acetic acid has a molecular weight of 226.22 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[cyclopropyl(difluoro)methyl]phenyl]acetic acid is sourced from PubChem (CID 116992787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).