2-amino-4-[3-(trifluoromethoxy)phenyl]hexanoic acid

C13H16F3NO3 — CID 174512632

IUPAC2-amino-4-[3-(trifluoromethoxy)phenyl]hexanoic acid
SMILESCCC(CC(N)C(=O)O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H16F3NO3/c1-2-8(7-11(17)12(18)19)9-4-3-5-10(6-9)20-13(14,15)16/h3-6,8,11H,2,7,17H2,1H3,(H,18,19)
InChIKeyYVWBEOYUQDDHBX-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.88
Rot. Bonds6

About 2-amino-4-[3-(trifluoromethoxy)phenyl]hexanoic acid

2-amino-4-[3-(trifluoromethoxy)phenyl]hexanoic acid (PubChem CID 174512632) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-amino-4-[3-(trifluoromethoxy)phenyl]hexanoic acid.

Molecular Properties

Compound Name2-amino-4-[3-(trifluoromethoxy)phenyl]hexanoic acid
PubChem CID174512632
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Name2-amino-4-[3-(trifluoromethoxy)phenyl]hexanoic acid
SMILESCCC(CC(N)C(=O)O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H16F3NO3/c1-2-8(7-11(17)12(18)19)9-4-3-5-10(6-9)20-13(14,15)16/h3-6,8,11H,2,7,17H2,1H3,(H,18,19)
InChIKeyYVWBEOYUQDDHBX-UHFFFAOYSA-N
XLogP2.88
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
diethyl 2-[3-(trifluoromethoxy)phenyl]propanedioate;2-[3-(trifluoromethoxy)phenyl]propanedioic acid
CID 87554932
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
3-amino-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 53441902
2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 107104802
2-amino-4-(3,5-dimethoxyphenyl)hexanoic acid
CID 175245941
(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 171229811
2-[acetyl(ethyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 107104773
(2R)-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 96874577
ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 107104801
ethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171229816
2-[hydroxy-[3-(trifluoromethoxy)phenyl]methyl]pentanoic acid
CID 107105212

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(trifluoromethoxy)phenyl]hexanoic acid?
The IUPAC name of 2-amino-4-[3-(trifluoromethoxy)phenyl]hexanoic acid (CID 174512632) is 2-amino-4-[3-(trifluoromethoxy)phenyl]hexanoic acid.
What is the SMILES notation for 2-amino-4-[3-(trifluoromethoxy)phenyl]hexanoic acid?
The canonical SMILES for 2-amino-4-[3-(trifluoromethoxy)phenyl]hexanoic acid is CCC(CC(N)C(=O)O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-amino-4-[3-(trifluoromethoxy)phenyl]hexanoic acid?
The InChIKey is YVWBEOYUQDDHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-2-8(7-11(17)12(18)19)9-4-3-5-10(6-9)20-13(14,15)16/h3-6,8,11H,2,7,17H2,1H3,(H,18,19).
What are the key properties of 2-amino-4-[3-(trifluoromethoxy)phenyl]hexanoic acid?
2-amino-4-[3-(trifluoromethoxy)phenyl]hexanoic acid has a molecular weight of 291.27 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(trifluoromethoxy)phenyl]hexanoic acid is sourced from PubChem (CID 174512632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).