1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid

C12H19F3O3 — CID 62738852

IUPAC1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(CCCOCC(F)(F)F)CCCCC1
InChIInChI=1S/C12H19F3O3/c13-12(14,15)9-18-8-4-7-11(10(16)17)5-2-1-3-6-11/h1-9H2,(H,16,17)
InChIKeyHCOUHORHSNGZBA-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.38
Rot. Bonds6

About 1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid

1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid (PubChem CID 62738852) has the molecular formula C12H19F3O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid
PubChem CID62738852
Molecular FormulaC12H19F3O3
Molecular Weight268.27 g/mol
Exact Mass268.13
IUPAC Name1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(CCCOCC(F)(F)F)CCCCC1
InChIInChI=1S/C12H19F3O3/c13-12(14,15)9-18-8-4-7-11(10(16)17)5-2-1-3-6-11/h1-9H2,(H,16,17)
InChIKeyHCOUHORHSNGZBA-UHFFFAOYSA-N
XLogP3.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-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

Ethyl 2,2-difluoro-1-methylcyclohexane-1-carboxylate
CID 134919051
2-[1-(2-hydroxyethyl)cyclohexyl]acetic Acid
CID 3060305
2,2-Difluoroethyl 3-(hydroxymethyl)adamantane-1-carboxylate
CID 58225890
Ethyl 4,4-difluoro-1-(hydroxymethyl)cyclohexanecarboxylate
CID 58815088
1-(2,2,2-Trifluoroethyl)cyclohexane-1-carboxylic acid
CID 79425989
Ethyl 4,4-difluoro-1-methylcyclohexanecarboxylate
CID 86690086
Ethyl 1-ethyl-4,4-difluorocyclohexane-1-carboxylate
CID 89692900
2-(1-(Difluoromethyl)cyclohexyl)acetic acid
CID 115018917
4-Dodecoxycarbonyl-2,2,4,6,6-pentamethyl-7-oxo-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid
CID 118907084
Ethyl 4-hydroxy-1-methyl-4-(trifluoromethyl)cyclohexane-1-carboxylate
CID 121279371
6-Cyclohexyloxycarbonyl-2,2,4,6-tetramethyl-4-(1,1,1-trifluoropropan-2-yloxycarbonyl)octanoic acid
CID 122693519
5-(2,2,3,3,4,4,4-Heptafluorobutoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
CID 140046503

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid (CID 62738852) is 1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid is O=C(O)C1(CCCOCC(F)(F)F)CCCCC1.
What is the InChIKey of 1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid?
The InChIKey is HCOUHORHSNGZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O3/c13-12(14,15)9-18-8-4-7-11(10(16)17)5-2-1-3-6-11/h1-9H2,(H,16,17).
What are the key properties of 1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid?
1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid has a molecular weight of 268.27 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 62738852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).