butyl (3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate

C14H17ClF3NO2 — CID 123960733

IUPACbutyl (3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate
SMILESCCCCOC(=O)C[C@@H](c1ccc(Cl)c(N)c1)C(F)(F)F
InChIInChI=1S/C14H17ClF3NO2/c1-2-3-6-21-13(20)8-10(14(16,17)18)9-4-5-11(15)12(19)7-9/h4-5,7,10H,2-3,6,8,19H2,1H3/t10-/m0/s1
InChIKeyQQIMTCJCGFLPFU-JTQLQIEISA-N
MW323.74 g/mol
LogP4.30
Rot. Bonds6

About butyl (3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate

butyl (3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate (PubChem CID 123960733) has the molecular formula C14H17ClF3NO2 and a molecular weight of 323.74 g/mol. Its IUPAC name is butyl (3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Namebutyl (3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate
PubChem CID123960733
Molecular FormulaC14H17ClF3NO2
Molecular Weight323.74 g/mol
Exact Mass323.09
IUPAC Namebutyl (3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate
SMILESCCCCOC(=O)C[C@@H](c1ccc(Cl)c(N)c1)C(F)(F)F
InChIInChI=1S/C14H17ClF3NO2/c1-2-3-6-21-13(20)8-10(14(16,17)18)9-4-5-11(15)12(19)7-9/h4-5,7,10H,2-3,6,8,19H2,1H3/t10-/m0/s1
InChIKeyQQIMTCJCGFLPFU-JTQLQIEISA-N
XLogP4.30
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl (3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate 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 butyl (3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate?
The IUPAC name of butyl (3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate (CID 123960733) is butyl (3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate.
What is the SMILES notation for butyl (3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate?
The canonical SMILES for butyl (3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate is CCCCOC(=O)C[C@@H](c1ccc(Cl)c(N)c1)C(F)(F)F.
What is the InChIKey of butyl (3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate?
The InChIKey is QQIMTCJCGFLPFU-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17ClF3NO2/c1-2-3-6-21-13(20)8-10(14(16,17)18)9-4-5-11(15)12(19)7-9/h4-5,7,10H,2-3,6,8,19H2,1H3/t10-/m0/s1.
What are the key properties of butyl (3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate?
butyl (3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate has a molecular weight of 323.74 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 123960733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).