4-amino-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanoic acid

C12H14F3NO3 — CID 117443815

IUPAC4-amino-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
SMILESCOc1cc(C(N)CCC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO3/c1-19-9-5-7(10(16)2-3-11(17)18)4-8(6-9)12(13,14)15/h4-6,10H,2-3,16H2,1H3,(H,17,18)
InChIKeyHOGZFJDVVMLVTA-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.58
Rot. Bonds5

About 4-amino-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanoic acid

4-amino-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 117443815) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is 4-amino-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
PubChem CID117443815
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name4-amino-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
SMILESCOc1cc(C(N)CCC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO3/c1-19-9-5-7(10(16)2-3-11(17)18)4-8(6-9)12(13,14)15/h4-6,10H,2-3,16H2,1H3,(H,17,18)
InChIKeyHOGZFJDVVMLVTA-UHFFFAOYSA-N
XLogP2.58
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-[3-bromo-5-(trifluoromethyl)phenyl]butanoic acid
CID 117116026
(1R)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171208362
(1S)-1-[3-methoxy-5-(trifluoromethyl)phenyl]pent-4-en-1-amine;hydrochloride
CID 171227983
4-amino-4-[3-chloro-4-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 117496404
4-amino-4-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]butanoic acid
CID 117496405
4-amino-4-[4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid
CID 117443816
4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride
CID 71757574
(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-(2-fluoro-5-methoxy-3-methylphenyl)butanoic acid
CID 84800902
4-amino-4-(3-fluoro-5-methoxy-4-methylphenyl)butanoic acid
CID 115006091
3-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
CID 155888018

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanoic acid (CID 117443815) is 4-amino-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanoic acid is COc1cc(C(N)CCC(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 4-amino-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is HOGZFJDVVMLVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-19-9-5-7(10(16)2-3-11(17)18)4-8(6-9)12(13,14)15/h4-6,10H,2-3,16H2,1H3,(H,17,18).
What are the key properties of 4-amino-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanoic acid?
4-amino-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 277.24 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 117443815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).