4-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]butanoic acid

C20H31FN2O2 — CID 174976076

IUPAC4-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]butanoic acid
SMILESCC1(C)CC(Nc2ccc(CCCC(=O)O)c(F)c2N)CC(C)(C)C1
InChIInChI=1S/C20H31FN2O2/c1-19(2)10-14(11-20(3,4)12-19)23-15-9-8-13(17(21)18(15)22)6-5-7-16(24)25/h8-9,14,23H,5-7,10-12,22H2,1-4H3,(H,24,25)
InChIKeyDMGDEPVJSRPDEF-UHFFFAOYSA-N
MW350.48 g/mol
LogP4.83
Rot. Bonds6

About 4-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]butanoic acid

4-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]butanoic acid (PubChem CID 174976076) has the molecular formula C20H31FN2O2 and a molecular weight of 350.48 g/mol. Its IUPAC name is 4-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]butanoic acid
PubChem CID174976076
Molecular FormulaC20H31FN2O2
Molecular Weight350.48 g/mol
Exact Mass350.24
IUPAC Name4-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]butanoic acid
SMILESCC1(C)CC(Nc2ccc(CCCC(=O)O)c(F)c2N)CC(C)(C)C1
InChIInChI=1S/C20H31FN2O2/c1-19(2)10-14(11-20(3,4)12-19)23-15-9-8-13(17(21)18(15)22)6-5-7-16(24)25/h8-9,14,23H,5-7,10-12,22H2,1-4H3,(H,24,25)
InChIKeyDMGDEPVJSRPDEF-UHFFFAOYSA-N
XLogP4.83
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]butanoic 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 4-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]butanoic acid?
The IUPAC name of 4-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]butanoic acid (CID 174976076) is 4-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]butanoic acid.
What is the SMILES notation for 4-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]butanoic acid?
The canonical SMILES for 4-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]butanoic acid is CC1(C)CC(Nc2ccc(CCCC(=O)O)c(F)c2N)CC(C)(C)C1.
What is the InChIKey of 4-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]butanoic acid?
The InChIKey is DMGDEPVJSRPDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN2O2/c1-19(2)10-14(11-20(3,4)12-19)23-15-9-8-13(17(21)18(15)22)6-5-7-16(24)25/h8-9,14,23H,5-7,10-12,22H2,1-4H3,(H,24,25).
What are the key properties of 4-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]butanoic acid?
4-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]butanoic acid has a molecular weight of 350.48 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-2-fluoro-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]butanoic acid is sourced from PubChem (CID 174976076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).