3,3-difluoro-3-(3-methylphenyl)propanoic acid;ethane

C12H16F2O2 — CID 170751473

IUPAC3,3-difluoro-3-(3-methylphenyl)propanoic acid;ethane
SMILESCC.Cc1cccc(C(F)(F)CC(=O)O)c1
InChIInChI=1S/C10H10F2O2.C2H6/c1-7-3-2-4-8(5-7)10(11,12)6-9(13)14;1-2/h2-5H,6H2,1H3,(H,13,14);1-2H3
InChIKeyDBMSFAPYQLGHQU-UHFFFAOYSA-N
MW230.25 g/mol
LogP3.59
Rot. Bonds3

About 3,3-difluoro-3-(3-methylphenyl)propanoic acid;ethane

3,3-difluoro-3-(3-methylphenyl)propanoic acid;ethane (PubChem CID 170751473) has the molecular formula C12H16F2O2 and a molecular weight of 230.25 g/mol. Its IUPAC name is 3,3-difluoro-3-(3-methylphenyl)propanoic acid;ethane.

Molecular Properties

Compound Name3,3-difluoro-3-(3-methylphenyl)propanoic acid;ethane
PubChem CID170751473
Molecular FormulaC12H16F2O2
Molecular Weight230.25 g/mol
Exact Mass230.11
IUPAC Name3,3-difluoro-3-(3-methylphenyl)propanoic acid;ethane
SMILESCC.Cc1cccc(C(F)(F)CC(=O)O)c1
InChIInChI=1S/C10H10F2O2.C2H6/c1-7-3-2-4-8(5-7)10(11,12)6-9(13)14;1-2/h2-5H,6H2,1H3,(H,13,14);1-2H3
InChIKeyDBMSFAPYQLGHQU-UHFFFAOYSA-N
XLogP3.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3,3-difluoro-3-(3-methylphenyl)propanoic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4-difluoro-4-(3-methylphenyl)butan-2-one
CID 105451355
3,3-difluoro-3-(3-fluorophenyl)propanoic acid
CID 84672023
3,3-difluoro-3-(3-methylphenyl)propanal
CID 105440977
3-(3,5-difluorophenyl)-3,3-difluoropropanoic acid
CID 162738237
3,3-difluoro-3-(2,4,6-trimethylphenyl)propanoic acid
CID 116838349
3,3-difluoro-3-(2,4,5-trimethylphenyl)propanoic acid
CID 116838380
ethyl 2,2-difluoro-3-hydroxy-3-(3-methylphenyl)butanoate
CID 55071366
3-[3-(1,1-difluoroethyl)phenyl]-3-methylbutanoic acid
CID 117357567
(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 55026756
3-methylbenzoic acid
CID 7418
1-[1,1,2,2,3,3-hexafluoro-3-(3-methylphenyl)propyl]-3-methylbenzene
CID 163492269
3,3-difluoro-3-(4-hydroxyphenyl)propanoic acid
CID 84670441

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-3-(3-methylphenyl)propanoic acid;ethane?
The IUPAC name of 3,3-difluoro-3-(3-methylphenyl)propanoic acid;ethane (CID 170751473) is 3,3-difluoro-3-(3-methylphenyl)propanoic acid;ethane.
What is the SMILES notation for 3,3-difluoro-3-(3-methylphenyl)propanoic acid;ethane?
The canonical SMILES for 3,3-difluoro-3-(3-methylphenyl)propanoic acid;ethane is CC.Cc1cccc(C(F)(F)CC(=O)O)c1.
What is the InChIKey of 3,3-difluoro-3-(3-methylphenyl)propanoic acid;ethane?
The InChIKey is DBMSFAPYQLGHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O2.C2H6/c1-7-3-2-4-8(5-7)10(11,12)6-9(13)14;1-2/h2-5H,6H2,1H3,(H,13,14);1-2H3.
What are the key properties of 3,3-difluoro-3-(3-methylphenyl)propanoic acid;ethane?
3,3-difluoro-3-(3-methylphenyl)propanoic acid;ethane has a molecular weight of 230.25 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-3-(3-methylphenyl)propanoic acid;ethane is sourced from PubChem (CID 170751473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).