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

C12H14F3NO3 — CID 117443816

IUPAC4-amino-4-[4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid
SMILESCOc1ccc(C(N)CCC(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO3/c1-19-7-2-3-8(9(6-7)12(13,14)15)10(16)4-5-11(17)18/h2-3,6,10H,4-5,16H2,1H3,(H,17,18)
InChIKeyHIQFHSRMKAMKHP-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.58
Rot. Bonds5

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

4-amino-4-[4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 117443816) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is 4-amino-4-[4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid
PubChem CID117443816
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Name4-amino-4-[4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid
SMILESCOc1ccc(C(N)CCC(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO3/c1-19-7-2-3-8(9(6-7)12(13,14)15)10(16)4-5-11(17)18/h2-3,6,10H,4-5,16H2,1H3,(H,17,18)
InChIKeyHIQFHSRMKAMKHP-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

3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 170875043
(1S)-3-fluoro-1-[4-methoxy-2-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 171227736
(1S)-1-[4-methoxy-2-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 171227710
ethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171208180
(2R)-2-amino-2-[4-methoxy-2-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171227759
4-amino-4-(2-formyl-4-methoxyphenyl)butanoic acid
CID 117346444
4-amino-4-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid
CID 117496402
(1R)-1-[4-methoxy-2-(trifluoromethyl)phenyl]ethane-1,2-diamine;hydrochloride
CID 171227707
5-amino-5-(2-fluoro-4-methoxyphenyl)pentanoic acid
CID 43561605
methyl (2R)-2-amino-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171227758
ethyl (3S)-3-amino-2-fluoro-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171249131
4-amino-4-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117451567

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid (CID 117443816) is 4-amino-4-[4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid is COc1ccc(C(N)CCC(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 4-amino-4-[4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is HIQFHSRMKAMKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-19-7-2-3-8(9(6-7)12(13,14)15)10(16)4-5-11(17)18/h2-3,6,10H,4-5,16H2,1H3,(H,17,18).
What are the key properties of 4-amino-4-[4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid?
4-amino-4-[4-methoxy-2-(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-[4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 117443816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).