2-(3-cyclobutylphenyl)-2,2-difluoroacetic acid

C12H12F2O2 — CID 114605676

IUPAC2-(3-cyclobutylphenyl)-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)c1cccc(C2CCC2)c1
InChIInChI=1S/C12H12F2O2/c13-12(14,11(15)16)10-6-2-5-9(7-10)8-3-1-4-8/h2,5-8H,1,3-4H2,(H,15,16)
InChIKeyKRHRGASUWLLSDP-UHFFFAOYSA-N
MW226.22 g/mol
LogP3.13
Rot. Bonds3

About 2-(3-cyclobutylphenyl)-2,2-difluoroacetic acid

2-(3-cyclobutylphenyl)-2,2-difluoroacetic acid (PubChem CID 114605676) has the molecular formula C12H12F2O2 and a molecular weight of 226.22 g/mol. Its IUPAC name is 2-(3-cyclobutylphenyl)-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-(3-cyclobutylphenyl)-2,2-difluoroacetic acid
PubChem CID114605676
Molecular FormulaC12H12F2O2
Molecular Weight226.22 g/mol
Exact Mass226.08
IUPAC Name2-(3-cyclobutylphenyl)-2,2-difluoroacetic acid
SMILESO=C(O)C(F)(F)c1cccc(C2CCC2)c1
InChIInChI=1S/C12H12F2O2/c13-12(14,11(15)16)10-6-2-5-9(7-10)8-3-1-4-8/h2,5-8H,1,3-4H2,(H,15,16)
InChIKeyKRHRGASUWLLSDP-UHFFFAOYSA-N
XLogP3.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-cyclobutyl-3-(trifluoromethyl)benzene
CID 67441515
1-cyclopropyl-3-(trifluoromethyl)benzene
CID 12509713
1,3-dicyclohexylbenzene;hydrogen peroxide
CID 88772360
1-(3-cyclobutylphenyl)-1-cyclopropylethanol
CID 114601106
3-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 64502717
3-cyclobutylbenzenethiol
CID 139494537
2-(3-bromophenyl)-2,2-difluoroacetic acid
CID 28740330
2,2-difluoro-2-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]acetic acid
CID 162738000
1-cyclopropyl-3-(trifluoromethyl)benzene;formonitrile
CID 159608211
1-chloro-3-[3-(trifluoromethyl)phenyl]cycloheptane
CID 64506404
1-(3-cyclobutylphenyl)-1-(4-methylphenyl)ethanol
CID 114601068
3-(3-cyclobutylphenyl)prop-2-ynoic acid
CID 114605924

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclobutylphenyl)-2,2-difluoroacetic acid?
The IUPAC name of 2-(3-cyclobutylphenyl)-2,2-difluoroacetic acid (CID 114605676) is 2-(3-cyclobutylphenyl)-2,2-difluoroacetic acid.
What is the SMILES notation for 2-(3-cyclobutylphenyl)-2,2-difluoroacetic acid?
The canonical SMILES for 2-(3-cyclobutylphenyl)-2,2-difluoroacetic acid is O=C(O)C(F)(F)c1cccc(C2CCC2)c1.
What is the InChIKey of 2-(3-cyclobutylphenyl)-2,2-difluoroacetic acid?
The InChIKey is KRHRGASUWLLSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O2/c13-12(14,11(15)16)10-6-2-5-9(7-10)8-3-1-4-8/h2,5-8H,1,3-4H2,(H,15,16).
What are the key properties of 2-(3-cyclobutylphenyl)-2,2-difluoroacetic acid?
2-(3-cyclobutylphenyl)-2,2-difluoroacetic acid has a molecular weight of 226.22 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclobutylphenyl)-2,2-difluoroacetic acid is sourced from PubChem (CID 114605676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).