4-amino-4-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]butanoic acid

C12H13ClF3NO3 — CID 117496405

IUPAC4-amino-4-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]butanoic acid
SMILESCOc1cc(C(F)(F)F)cc(Cl)c1C(N)CCC(=O)O
InChIInChI=1S/C12H13ClF3NO3/c1-20-9-5-6(12(14,15)16)4-7(13)11(9)8(17)2-3-10(18)19/h4-5,8H,2-3,17H2,1H3,(H,18,19)
InChIKeyMVBUKBOUJQAMCK-UHFFFAOYSA-N
MW311.69 g/mol
LogP3.23
Rot. Bonds5

About 4-amino-4-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]butanoic acid

4-amino-4-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 117496405) has the molecular formula C12H13ClF3NO3 and a molecular weight of 311.69 g/mol. Its IUPAC name is 4-amino-4-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]butanoic acid
PubChem CID117496405
Molecular FormulaC12H13ClF3NO3
Molecular Weight311.69 g/mol
Exact Mass311.05
IUPAC Name4-amino-4-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]butanoic acid
SMILESCOc1cc(C(F)(F)F)cc(Cl)c1C(N)CCC(=O)O
InChIInChI=1S/C12H13ClF3NO3/c1-20-9-5-6(12(14,15)16)4-7(13)11(9)8(17)2-3-10(18)19/h4-5,8H,2-3,17H2,1H3,(H,18,19)
InChIKeyMVBUKBOUJQAMCK-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-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid
CID 117496402
4-amino-4-(2-chloro-6-methoxyphenyl)butanoic acid
CID 117361097
2-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 117458077
(4S)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744319
(4R)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744321
4-amino-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 117443815
4-amino-4-(5-chloro-2,3-dimethoxy-6-methylphenyl)butanoic acid
CID 117464407
2-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]acetic acid
CID 117424974
4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid
CID 117436981
4-amino-4-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 117496404
4-amino-4-(2-chloro-6-hydroxy-3,4-dimethoxyphenyl)butanoic acid
CID 117467969
4-amino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403332

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]butanoic acid (CID 117496405) is 4-amino-4-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]butanoic acid is COc1cc(C(F)(F)F)cc(Cl)c1C(N)CCC(=O)O.
What is the InChIKey of 4-amino-4-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is MVBUKBOUJQAMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO3/c1-20-9-5-6(12(14,15)16)4-7(13)11(9)8(17)2-3-10(18)19/h4-5,8H,2-3,17H2,1H3,(H,18,19).
What are the key properties of 4-amino-4-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]butanoic acid?
4-amino-4-[2-chloro-6-methoxy-4-(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-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 117496405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).