4-propyl-1-(4,4,4-trifluorobutyl)cyclohexane-1-carboxylic acid

C14H23F3O2 — CID 113327536

IUPAC4-propyl-1-(4,4,4-trifluorobutyl)cyclohexane-1-carboxylic acid
SMILESCCCC1CCC(CCCC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C14H23F3O2/c1-2-4-11-5-9-13(10-6-11,12(18)19)7-3-8-14(15,16)17/h11H,2-10H2,1H3,(H,18,19)
InChIKeyPESSEJLBWOXYAI-UHFFFAOYSA-N
MW280.33 g/mol
LogP4.78
Rot. Bonds6

About 4-propyl-1-(4,4,4-trifluorobutyl)cyclohexane-1-carboxylic acid

4-propyl-1-(4,4,4-trifluorobutyl)cyclohexane-1-carboxylic acid (PubChem CID 113327536) has the molecular formula C14H23F3O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-propyl-1-(4,4,4-trifluorobutyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-propyl-1-(4,4,4-trifluorobutyl)cyclohexane-1-carboxylic acid
PubChem CID113327536
Molecular FormulaC14H23F3O2
Molecular Weight280.33 g/mol
Exact Mass280.17
IUPAC Name4-propyl-1-(4,4,4-trifluorobutyl)cyclohexane-1-carboxylic acid
SMILESCCCC1CCC(CCCC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C14H23F3O2/c1-2-4-11-5-9-13(10-6-11,12(18)19)7-3-8-14(15,16)17/h11H,2-10H2,1H3,(H,18,19)
InChIKeyPESSEJLBWOXYAI-UHFFFAOYSA-N
XLogP4.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-propyl-1-(4,4,4-trifluorobutyl)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

4-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79425349
1-(3-hydroxypropyl)-4-propylcyclohexane-1-carboxylic acid
CID 79428368
4-butyl-1-octylcyclohexane-1-carboxylic acid
CID 63403164
1-(10,10,10-trifluorodecyl)cyclopropane-1-carboxylic acid
CID 150208157
1-(2-propan-2-yloxyethyl)-4-propylcyclohexane-1-carboxylic acid
CID 65424129
4-butyl-1-pent-4-ynylcyclohexane-1-carboxylic acid
CID 113374220
4-tert-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79424929
4-butyl-1-hept-6-enylcyclohexane-1-carboxylic acid
CID 107007922
1-butyl-4-methylcyclohexane-1-carboxylic acid
CID 65395323
3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane-1-carboxylic acid
CID 65408887
1-[1-(4,4,4-trifluorobutyl)cyclopropyl]ethanone
CID 106797132
1-[(2,4-difluorophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65423928

Frequently Asked Questions

What is the IUPAC name of 4-propyl-1-(4,4,4-trifluorobutyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-propyl-1-(4,4,4-trifluorobutyl)cyclohexane-1-carboxylic acid (CID 113327536) is 4-propyl-1-(4,4,4-trifluorobutyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-propyl-1-(4,4,4-trifluorobutyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-propyl-1-(4,4,4-trifluorobutyl)cyclohexane-1-carboxylic acid is CCCC1CCC(CCCC(F)(F)F)(C(=O)O)CC1.
What is the InChIKey of 4-propyl-1-(4,4,4-trifluorobutyl)cyclohexane-1-carboxylic acid?
The InChIKey is PESSEJLBWOXYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3O2/c1-2-4-11-5-9-13(10-6-11,12(18)19)7-3-8-14(15,16)17/h11H,2-10H2,1H3,(H,18,19).
What are the key properties of 4-propyl-1-(4,4,4-trifluorobutyl)cyclohexane-1-carboxylic acid?
4-propyl-1-(4,4,4-trifluorobutyl)cyclohexane-1-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-1-(4,4,4-trifluorobutyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 113327536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).