3,3-difluoro-1-phenylcyclopentane-1-carboxylic acid

C12H12F2O2 — CID 105483674

IUPAC3,3-difluoro-1-phenylcyclopentane-1-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CCC(F)(F)C1
InChIInChI=1S/C12H12F2O2/c13-12(14)7-6-11(8-12,10(15)16)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)
InChIKeyHUSCVZDHDALJOI-UHFFFAOYSA-N
MW226.22 g/mol
LogP2.83
Rot. Bonds2

About 3,3-difluoro-1-phenylcyclopentane-1-carboxylic acid

3,3-difluoro-1-phenylcyclopentane-1-carboxylic acid (PubChem CID 105483674) has the molecular formula C12H12F2O2 and a molecular weight of 226.22 g/mol. Its IUPAC name is 3,3-difluoro-1-phenylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-1-phenylcyclopentane-1-carboxylic acid
PubChem CID105483674
Molecular FormulaC12H12F2O2
Molecular Weight226.22 g/mol
Exact Mass226.08
IUPAC Name3,3-difluoro-1-phenylcyclopentane-1-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CCC(F)(F)C1
InChIInChI=1S/C12H12F2O2/c13-12(14)7-6-11(8-12,10(15)16)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)
InChIKeyHUSCVZDHDALJOI-UHFFFAOYSA-N
XLogP2.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-fluoro-1-phenylcyclohexane-1-carboxylic acid
CID 83853907
1-[3-(difluoromethoxy)phenyl]-3,3-difluorocyclobutane-1-carboxylic acid
CID 170907287
1-phenylcyclopropane-1-carboxamide;hydrochloride
CID 57461944
2-phenyl-1,3-dihydroindene-2-carboxylic acid
CID 15055778
1-[3-(4-fluorophenyl)phenyl]cyclopropane-1-carboxylic acid
CID 83549723
1-naphthalen-2-ylcyclopropane-1-carboxylic acid
CID 23568520
1-[3-(2-fluorophenyl)phenyl]cyclopropane-1-carboxylic acid
CID 83549721
1-(4-aminophenyl)cyclopropane-1-carboxylic acid;hydrochloride
CID 155970614
1-(3-isocyanophenyl)cyclopropane-1-carboxylic acid
CID 123520093
2-phenyl-1,3-dihydrocyclopenta[b]naphthalene-2-carboxylic acid
CID 142689908
5-(3-fluorophenyl)spiro[2.3]hexane-5-carboxylic acid
CID 65008380
5,5,5-trifluoro-1-(1-phenylcyclopropyl)pentan-1-one
CID 113326829

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-phenylcyclopentane-1-carboxylic acid?
The IUPAC name of 3,3-difluoro-1-phenylcyclopentane-1-carboxylic acid (CID 105483674) is 3,3-difluoro-1-phenylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-1-phenylcyclopentane-1-carboxylic acid?
The canonical SMILES for 3,3-difluoro-1-phenylcyclopentane-1-carboxylic acid is O=C(O)C1(c2ccccc2)CCC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-1-phenylcyclopentane-1-carboxylic acid?
The InChIKey is HUSCVZDHDALJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O2/c13-12(14)7-6-11(8-12,10(15)16)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16).
What are the key properties of 3,3-difluoro-1-phenylcyclopentane-1-carboxylic acid?
3,3-difluoro-1-phenylcyclopentane-1-carboxylic acid has a molecular weight of 226.22 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-phenylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 105483674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).