4-amino-4-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid

C12H13ClF3NO3 — CID 117496402

IUPAC4-amino-4-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid
SMILESCOc1cc(C(F)(F)F)c(C(N)CCC(=O)O)cc1Cl
InChIInChI=1S/C12H13ClF3NO3/c1-20-10-5-7(12(14,15)16)6(4-8(10)13)9(17)2-3-11(18)19/h4-5,9H,2-3,17H2,1H3,(H,18,19)
InChIKeyGANWZBQRDUAOAV-UHFFFAOYSA-N
MW311.69 g/mol
LogP3.23
Rot. Bonds5

About 4-amino-4-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid

4-amino-4-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 117496402) has the molecular formula C12H13ClF3NO3 and a molecular weight of 311.69 g/mol. Its IUPAC name is 4-amino-4-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid
PubChem CID117496402
Molecular FormulaC12H13ClF3NO3
Molecular Weight311.69 g/mol
Exact Mass311.05
IUPAC Name4-amino-4-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid
SMILESCOc1cc(C(F)(F)F)c(C(N)CCC(=O)O)cc1Cl
InChIInChI=1S/C12H13ClF3NO3/c1-20-10-5-7(12(14,15)16)6(4-8(10)13)9(17)2-3-11(18)19/h4-5,9H,2-3,17H2,1H3,(H,18,19)
InChIKeyGANWZBQRDUAOAV-UHFFFAOYSA-N
XLogP3.23
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid
CID 117436981
4-amino-4-(4-chloro-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403327
4-amino-4-[4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid
CID 117443816
4-amino-4-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]butanoic acid
CID 117496405
4-amino-4-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 117496404
4-amino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403332
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
4-amino-4-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)butanoic acid
CID 117471133
4-amino-4-(4-tert-butyl-5-hydroxy-2-methoxyphenyl)butanoic acid
CID 117451566
6-amino-6-(2-chloro-4,5-dimethoxyphenyl)hexanoic acid
CID 43447011
4-amino-4-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanoic acid
CID 117467143
4-amino-4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]butanoic acid
CID 117467139

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid (CID 117496402) is 4-amino-4-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid is COc1cc(C(F)(F)F)c(C(N)CCC(=O)O)cc1Cl.
What is the InChIKey of 4-amino-4-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is GANWZBQRDUAOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO3/c1-20-10-5-7(12(14,15)16)6(4-8(10)13)9(17)2-3-11(18)19/h4-5,9H,2-3,17H2,1H3,(H,18,19).
What are the key properties of 4-amino-4-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid?
4-amino-4-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 311.69 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 117496402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).