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

C13H16F3NO2 — CID 66098371

IUPAC4-amino-3-[2-(trifluoromethyl)phenyl]hexanoic acid
SMILESCCC(N)C(CC(=O)O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-2-11(17)9(7-12(18)19)8-5-3-4-6-10(8)13(14,15)16/h3-6,9,11H,2,7,17H2,1H3,(H,18,19)
InChIKeyXMRZFHNRVCNPEA-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.00
Rot. Bonds5

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

4-amino-3-[2-(trifluoromethyl)phenyl]hexanoic acid (PubChem CID 66098371) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 4-amino-3-[2-(trifluoromethyl)phenyl]hexanoic acid.

Molecular Properties

Compound Name4-amino-3-[2-(trifluoromethyl)phenyl]hexanoic acid
PubChem CID66098371
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name4-amino-3-[2-(trifluoromethyl)phenyl]hexanoic acid
SMILESCCC(N)C(CC(=O)O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-2-11(17)9(7-12(18)19)8-5-3-4-6-10(8)13(14,15)16/h3-6,9,11H,2,7,17H2,1H3,(H,18,19)
InChIKeyXMRZFHNRVCNPEA-UHFFFAOYSA-N
XLogP3.00
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-3-(2-methoxyphenyl)hexanoic acid
CID 66097523
2-[2-(trifluoromethyl)phenyl]butanoic acid
CID 62801818
3-[2-(trifluoromethyl)phenyl]pentanedioic acid
CID 66618920
(3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 94425338
4-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 66089774
4-amino-3-(2-cyclopropylphenyl)hexanoic acid
CID 79982337
4-amino-3-(3-chloro-2-fluorophenyl)hexanoic acid
CID 114489142
ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632
(3S)-3-amino-3-[2-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
CID 93491216
2-phenyl-1-[2-(trifluoromethyl)phenyl]butan-1-amine
CID 115853891
3-amino-3-[2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 84706912
ethyl 2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]butanoate
CID 62394555

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(trifluoromethyl)phenyl]hexanoic acid?
The IUPAC name of 4-amino-3-[2-(trifluoromethyl)phenyl]hexanoic acid (CID 66098371) is 4-amino-3-[2-(trifluoromethyl)phenyl]hexanoic acid.
What is the SMILES notation for 4-amino-3-[2-(trifluoromethyl)phenyl]hexanoic acid?
The canonical SMILES for 4-amino-3-[2-(trifluoromethyl)phenyl]hexanoic acid is CCC(N)C(CC(=O)O)c1ccccc1C(F)(F)F.
What is the InChIKey of 4-amino-3-[2-(trifluoromethyl)phenyl]hexanoic acid?
The InChIKey is XMRZFHNRVCNPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-2-11(17)9(7-12(18)19)8-5-3-4-6-10(8)13(14,15)16/h3-6,9,11H,2,7,17H2,1H3,(H,18,19).
What are the key properties of 4-amino-3-[2-(trifluoromethyl)phenyl]hexanoic acid?
4-amino-3-[2-(trifluoromethyl)phenyl]hexanoic acid has a molecular weight of 275.27 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-(trifluoromethyl)phenyl]hexanoic acid is sourced from PubChem (CID 66098371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).