3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid

C12H14F3NO2 — CID 57455752

IUPAC3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid
SMILESCCC(N)C(C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO2/c1-2-9(16)10(11(17)18)7-4-3-5-8(6-7)12(13,14)15/h3-6,9-10H,2,16H2,1H3,(H,17,18)
InChIKeyPEJYMAMHNBUIOJ-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.61
Rot. Bonds4

About 3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid

3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid (PubChem CID 57455752) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid
PubChem CID57455752
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid
SMILESCCC(N)C(C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO2/c1-2-9(16)10(11(17)18)7-4-3-5-8(6-7)12(13,14)15/h3-6,9-10H,2,16H2,1H3,(H,17,18)
InChIKeyPEJYMAMHNBUIOJ-UHFFFAOYSA-N
XLogP2.61
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-amino-3-[3-(trifluoromethyl)phenyl]hexanoate
CID 66096264
(2S)-2-[3-(trifluoromethyl)benzoyl]butanoic acid
CID 95048187
4-amino-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66099186
3-amino-1-[3-(trifluoromethyl)phenyl]pentan-1-ol
CID 81463154
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate
CID 12717579
(1S)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 7023585
1-bromo-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 59713016
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
2-[ethyl(formyl)amino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 63688513
3,4-dihydroxy-4-[3-(trifluoromethyl)phenyl]butan-2-one
CID 71379717
1-phenyl-1-[3-(trifluoromethyl)phenyl]propan-2-one
CID 70513343
4-hydroxy-2,3-dimethyl-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 79414458

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid?
The IUPAC name of 3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid (CID 57455752) is 3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid.
What is the SMILES notation for 3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid?
The canonical SMILES for 3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid is CCC(N)C(C(=O)O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid?
The InChIKey is PEJYMAMHNBUIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-2-9(16)10(11(17)18)7-4-3-5-8(6-7)12(13,14)15/h3-6,9-10H,2,16H2,1H3,(H,17,18).
What are the key properties of 3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid?
3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid has a molecular weight of 261.24 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid is sourced from PubChem (CID 57455752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).