1-ethyl-4,4-difluorocyclohexane-1-carboxylic acid

C9H14F2O2 — CID 53445120

IUPAC1-ethyl-4,4-difluorocyclohexane-1-carboxylic acid
SMILESCCC1(C(=O)O)CCC(F)(F)CC1
InChIInChI=1S/C9H14F2O2/c1-2-8(7(12)13)3-5-9(10,11)6-4-8/h2-6H2,1H3,(H,12,13)
InChIKeyYBAXHQHIEFEKIF-UHFFFAOYSA-N
MW192.20 g/mol
LogP2.68
Rot. Bonds2

About 1-ethyl-4,4-difluorocyclohexane-1-carboxylic acid

1-ethyl-4,4-difluorocyclohexane-1-carboxylic acid (PubChem CID 53445120) has the molecular formula C9H14F2O2 and a molecular weight of 192.20 g/mol. Its IUPAC name is 1-ethyl-4,4-difluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4,4-difluorocyclohexane-1-carboxylic acid
PubChem CID53445120
Molecular FormulaC9H14F2O2
Molecular Weight192.20 g/mol
Exact Mass192.10
IUPAC Name1-ethyl-4,4-difluorocyclohexane-1-carboxylic acid
SMILESCCC1(C(=O)O)CCC(F)(F)CC1
InChIInChI=1S/C9H14F2O2/c1-2-8(7(12)13)3-5-9(10,11)6-4-8/h2-6H2,1H3,(H,12,13)
InChIKeyYBAXHQHIEFEKIF-UHFFFAOYSA-N
XLogP2.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.20
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-ethyl-4,4-difluorocyclohexane-1-carboxylic acid 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

1-Methylcyclohexanecarboxylic acid
CID 70744
5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)heptanoic Acid
CID 2774849
1-Ethylcyclohexane-1-carboxylic acid
CID 549719
4,4-Difluorocyclohexanecarboxylic acid
CID 2779136
4-(Pentadecafluoroheptyl)cyclohexane-1-carboxylic acid
CID 18650021
2-Ethyl-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid
CID 50741600
4-(Heptafluoropropyl)cyclohexane-1-carboxylic acid
CID 57134313
4-(Tridecafluorohexyl)cyclohexane-1-carboxylic acid
CID 57180877
4-(Undecafluoropentyl)cyclohexane-1-carboxylic acid
CID 57209518
Cyclohexaneacetic acid, alpha,alpha-dimethyl-
CID 177742
2-(1-Methylcyclohexyl)acetic acid
CID 13697885
2-Ethyl-2-methylheptanoic acid
CID 14801305

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4,4-difluorocyclohexane-1-carboxylic acid?
The IUPAC name of 1-ethyl-4,4-difluorocyclohexane-1-carboxylic acid (CID 53445120) is 1-ethyl-4,4-difluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-ethyl-4,4-difluorocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-ethyl-4,4-difluorocyclohexane-1-carboxylic acid is CCC1(C(=O)O)CCC(F)(F)CC1.
What is the InChIKey of 1-ethyl-4,4-difluorocyclohexane-1-carboxylic acid?
The InChIKey is YBAXHQHIEFEKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O2/c1-2-8(7(12)13)3-5-9(10,11)6-4-8/h2-6H2,1H3,(H,12,13).
What are the key properties of 1-ethyl-4,4-difluorocyclohexane-1-carboxylic acid?
1-ethyl-4,4-difluorocyclohexane-1-carboxylic acid has a molecular weight of 192.20 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4,4-difluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 53445120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).