4-[3-[3-(trifluoromethyl)phenyl]propylamino]cyclohexane-1-carboxylic acid

C17H22F3NO2 — CID 122030753

IUPAC4-[3-[3-(trifluoromethyl)phenyl]propylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCCCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H22F3NO2/c18-17(19,20)14-5-1-3-12(11-14)4-2-10-21-15-8-6-13(7-9-15)16(22)23/h1,3,5,11,13,15,21H,2,4,6-10H2,(H,22,23)
InChIKeyNSXYQNACOSWGON-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.87
Rot. Bonds6

About 4-[3-[3-(trifluoromethyl)phenyl]propylamino]cyclohexane-1-carboxylic acid

4-[3-[3-(trifluoromethyl)phenyl]propylamino]cyclohexane-1-carboxylic acid (PubChem CID 122030753) has the molecular formula C17H22F3NO2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 4-[3-[3-(trifluoromethyl)phenyl]propylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[3-(trifluoromethyl)phenyl]propylamino]cyclohexane-1-carboxylic acid
PubChem CID122030753
Molecular FormulaC17H22F3NO2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Name4-[3-[3-(trifluoromethyl)phenyl]propylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCCCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H22F3NO2/c18-17(19,20)14-5-1-3-12(11-14)4-2-10-21-15-8-6-13(7-9-15)16(22)23/h1,3,5,11,13,15,21H,2,4,6-10H2,(H,22,23)
InChIKeyNSXYQNACOSWGON-UHFFFAOYSA-N
XLogP3.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[3-[3-(trifluoromethyl)phenyl]propylamino]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-(5-phenylpentylamino)cyclohexane-1-carboxylic acid
CID 122030961
3-(cyclopropylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 60842789
N-[3-(cyclopropylamino)propyl]-3-(trifluoromethyl)benzamide
CID 43596552
N-[[3-(trifluoromethyl)phenyl]methyl]cyclopropanamine;hydrochloride
CID 166520360
3-[[3-(trifluoromethyl)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 66030146
4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509624
[(2S,4S)-2-benzyl-4-[3-[3-(trifluoromethyl)phenyl]propylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57161044
4-[[2-methyl-4-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509707
4-[[3-bromo-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509886
cis-(1S,3R)-3-amino-N-[2-[3-(trifluoromethyl)phenyl]ethyl]cyclopentane-1-carboxamide
CID 56918619
(1S,3R,4R)-3-amino-4-hydroxy-N-[2-[3-(trifluoromethyl)phenyl]ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 155940415
2-methylidene-6-[3-(trifluoromethyl)phenyl]hexanoic acid
CID 142067095

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(trifluoromethyl)phenyl]propylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-[3-(trifluoromethyl)phenyl]propylamino]cyclohexane-1-carboxylic acid (CID 122030753) is 4-[3-[3-(trifluoromethyl)phenyl]propylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-[3-(trifluoromethyl)phenyl]propylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-[3-(trifluoromethyl)phenyl]propylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NCCCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[3-[3-(trifluoromethyl)phenyl]propylamino]cyclohexane-1-carboxylic acid?
The InChIKey is NSXYQNACOSWGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO2/c18-17(19,20)14-5-1-3-12(11-14)4-2-10-21-15-8-6-13(7-9-15)16(22)23/h1,3,5,11,13,15,21H,2,4,6-10H2,(H,22,23).
What are the key properties of 4-[3-[3-(trifluoromethyl)phenyl]propylamino]cyclohexane-1-carboxylic acid?
4-[3-[3-(trifluoromethyl)phenyl]propylamino]cyclohexane-1-carboxylic acid has a molecular weight of 329.36 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(trifluoromethyl)phenyl]propylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122030753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).