2-[3-amino-4-[cyclohexyl-(4,4,4-trifluoro-2-methylbutyl)amino]phenyl]cyclopropane-1-carboxylic acid

C21H29F3N2O2 — CID 90458489

IUPAC2-[3-amino-4-[cyclohexyl-(4,4,4-trifluoro-2-methylbutyl)amino]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(CN(c1ccc(C2CC2C(=O)O)cc1N)C1CCCCC1)CC(F)(F)F
InChIInChI=1S/C21H29F3N2O2/c1-13(11-21(22,23)24)12-26(15-5-3-2-4-6-15)19-8-7-14(9-18(19)25)16-10-17(16)20(27)28/h7-9,13,15-17H,2-6,10-12,25H2,1H3,(H,27,28)
InChIKeyPQVVHIGSBCOJEB-UHFFFAOYSA-N
MW398.47 g/mol
LogP5.18
Rot. Bonds7

About 2-[3-amino-4-[cyclohexyl-(4,4,4-trifluoro-2-methylbutyl)amino]phenyl]cyclopropane-1-carboxylic acid

2-[3-amino-4-[cyclohexyl-(4,4,4-trifluoro-2-methylbutyl)amino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 90458489) has the molecular formula C21H29F3N2O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-[3-amino-4-[cyclohexyl-(4,4,4-trifluoro-2-methylbutyl)amino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-amino-4-[cyclohexyl-(4,4,4-trifluoro-2-methylbutyl)amino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID90458489
Molecular FormulaC21H29F3N2O2
Molecular Weight398.47 g/mol
Exact Mass398.22
IUPAC Name2-[3-amino-4-[cyclohexyl-(4,4,4-trifluoro-2-methylbutyl)amino]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(CN(c1ccc(C2CC2C(=O)O)cc1N)C1CCCCC1)CC(F)(F)F
InChIInChI=1S/C21H29F3N2O2/c1-13(11-21(22,23)24)12-26(15-5-3-2-4-6-15)19-8-7-14(9-18(19)25)16-10-17(16)20(27)28/h7-9,13,15-17H,2-6,10-12,25H2,1H3,(H,27,28)
InChIKeyPQVVHIGSBCOJEB-UHFFFAOYSA-N
XLogP5.18
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-amino-4-[cyclohexyl-(4,4,4-trifluoro-2-methylbutyl)amino]phenyl]cyclopropane-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

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-4-[cyclohexyl-(4,4,4-trifluoro-2-methylbutyl)amino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-amino-4-[cyclohexyl-(4,4,4-trifluoro-2-methylbutyl)amino]phenyl]cyclopropane-1-carboxylic acid (CID 90458489) is 2-[3-amino-4-[cyclohexyl-(4,4,4-trifluoro-2-methylbutyl)amino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-amino-4-[cyclohexyl-(4,4,4-trifluoro-2-methylbutyl)amino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-amino-4-[cyclohexyl-(4,4,4-trifluoro-2-methylbutyl)amino]phenyl]cyclopropane-1-carboxylic acid is CC(CN(c1ccc(C2CC2C(=O)O)cc1N)C1CCCCC1)CC(F)(F)F.
What is the InChIKey of 2-[3-amino-4-[cyclohexyl-(4,4,4-trifluoro-2-methylbutyl)amino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is PQVVHIGSBCOJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O2/c1-13(11-21(22,23)24)12-26(15-5-3-2-4-6-15)19-8-7-14(9-18(19)25)16-10-17(16)20(27)28/h7-9,13,15-17H,2-6,10-12,25H2,1H3,(H,27,28).
What are the key properties of 2-[3-amino-4-[cyclohexyl-(4,4,4-trifluoro-2-methylbutyl)amino]phenyl]cyclopropane-1-carboxylic acid?
2-[3-amino-4-[cyclohexyl-(4,4,4-trifluoro-2-methylbutyl)amino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 398.47 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-4-[cyclohexyl-(4,4,4-trifluoro-2-methylbutyl)amino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 90458489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).