3-(4-tert-butylcyclohexyl)-4,4,4-trifluorobutanoic acid

C14H23F3O2 — CID 104575942

IUPAC3-(4-tert-butylcyclohexyl)-4,4,4-trifluorobutanoic acid
SMILESCC(C)(C)C1CCC(C(CC(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C14H23F3O2/c1-13(2,3)10-6-4-9(5-7-10)11(8-12(18)19)14(15,16)17/h9-11H,4-8H2,1-3H3,(H,18,19)
InChIKeyRUINZEUDHFMMSS-UHFFFAOYSA-N
MW280.33 g/mol
LogP4.49
Rot. Bonds3

About 3-(4-tert-butylcyclohexyl)-4,4,4-trifluorobutanoic acid

3-(4-tert-butylcyclohexyl)-4,4,4-trifluorobutanoic acid (PubChem CID 104575942) has the molecular formula C14H23F3O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-(4-tert-butylcyclohexyl)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(4-tert-butylcyclohexyl)-4,4,4-trifluorobutanoic acid
PubChem CID104575942
Molecular FormulaC14H23F3O2
Molecular Weight280.33 g/mol
Exact Mass280.17
IUPAC Name3-(4-tert-butylcyclohexyl)-4,4,4-trifluorobutanoic acid
SMILESCC(C)(C)C1CCC(C(CC(=O)O)C(F)(F)F)CC1
InChIInChI=1S/C14H23F3O2/c1-13(2,3)10-6-4-9(5-7-10)11(8-12(18)19)14(15,16)17/h9-11H,4-8H2,1-3H3,(H,18,19)
InChIKeyRUINZEUDHFMMSS-UHFFFAOYSA-N
XLogP4.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-(4-tert-butylcyclohexyl)-4,4,4-trifluorobutanoic 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-Isopropylcyclohexanecarboxylic Acid
CID 81526
4-Tert-butylcyclohexane-1-carboxylic acid
CID 136759
Cyclohexaneacetic acid, 3,3,5-trimethyl-
CID 102954
2-Methyl-2-(4-oxocyclohexyl)propanoic acid
CID 86690103
2-(4-Methylcyclohexyl)acetic acid
CID 3616945
IG 10
CID 68890
p-Menthane-3-carboxylic acid
CID 97896
2-Cyclohexylpropionic acid
CID 99816
(1,1'-Bicyclohexyl)-1-carboxylic acid
CID 108911
1-Ethylcyclohexane-1-carboxylic acid
CID 549719
p-Menthane-3-carboxylic acid, (1R,3R,4S)-
CID 85256
2-Cyclohexylhexanoic acid
CID 222470

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylcyclohexyl)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(4-tert-butylcyclohexyl)-4,4,4-trifluorobutanoic acid (CID 104575942) is 3-(4-tert-butylcyclohexyl)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(4-tert-butylcyclohexyl)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(4-tert-butylcyclohexyl)-4,4,4-trifluorobutanoic acid is CC(C)(C)C1CCC(C(CC(=O)O)C(F)(F)F)CC1.
What is the InChIKey of 3-(4-tert-butylcyclohexyl)-4,4,4-trifluorobutanoic acid?
The InChIKey is RUINZEUDHFMMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3O2/c1-13(2,3)10-6-4-9(5-7-10)11(8-12(18)19)14(15,16)17/h9-11H,4-8H2,1-3H3,(H,18,19).
What are the key properties of 3-(4-tert-butylcyclohexyl)-4,4,4-trifluorobutanoic acid?
3-(4-tert-butylcyclohexyl)-4,4,4-trifluorobutanoic acid has a molecular weight of 280.33 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylcyclohexyl)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 104575942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).