(3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-butoxy-4-oxobutanoic acid

C16H19ClF3NO4 — CID 68591362

IUPAC(3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-butoxy-4-oxobutanoic acid
SMILESCCCCOC(=O)[C@H](CC(=O)O)Cc1cc(Cl)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C16H19ClF3NO4/c1-2-3-4-25-15(24)10(8-13(22)23)5-9-6-11(16(18,19)20)14(21)12(17)7-9/h6-7,10H,2-5,8,21H2,1H3,(H,22,23)/t10-/m0/s1
InChIKeyCJRWNYPNSSPGSD-JTQLQIEISA-N
MW381.78 g/mol
LogP3.92
Rot. Bonds8

About (3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-butoxy-4-oxobutanoic acid

(3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-butoxy-4-oxobutanoic acid (PubChem CID 68591362) has the molecular formula C16H19ClF3NO4 and a molecular weight of 381.78 g/mol. Its IUPAC name is (3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-butoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-butoxy-4-oxobutanoic acid
PubChem CID68591362
Molecular FormulaC16H19ClF3NO4
Molecular Weight381.78 g/mol
Exact Mass381.10
IUPAC Name(3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-butoxy-4-oxobutanoic acid
SMILESCCCCOC(=O)[C@H](CC(=O)O)Cc1cc(Cl)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C16H19ClF3NO4/c1-2-3-4-25-15(24)10(8-13(22)23)5-9-6-11(16(18,19)20)14(21)12(17)7-9/h6-7,10H,2-5,8,21H2,1H3,(H,22,23)/t10-/m0/s1
InChIKeyCJRWNYPNSSPGSD-JTQLQIEISA-N
XLogP3.92
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.78
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-butoxy-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-butoxy-4-oxobutanoic acid (CID 68591362) is (3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-butoxy-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-butoxy-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-butoxy-4-oxobutanoic acid is CCCCOC(=O)[C@H](CC(=O)O)Cc1cc(Cl)c(N)c(C(F)(F)F)c1.
What is the InChIKey of (3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-butoxy-4-oxobutanoic acid?
The InChIKey is CJRWNYPNSSPGSD-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19ClF3NO4/c1-2-3-4-25-15(24)10(8-13(22)23)5-9-6-11(16(18,19)20)14(21)12(17)7-9/h6-7,10H,2-5,8,21H2,1H3,(H,22,23)/t10-/m0/s1.
What are the key properties of (3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-butoxy-4-oxobutanoic acid?
(3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-butoxy-4-oxobutanoic acid has a molecular weight of 381.78 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-butoxy-4-oxobutanoic acid is sourced from PubChem (CID 68591362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).