2-[2-amino-5-(trifluoromethyl)phenyl]hexanoic acid

C13H16F3NO2 — CID 106987905

IUPAC2-[2-amino-5-(trifluoromethyl)phenyl]hexanoic acid
SMILESCCCCC(C(=O)O)c1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C13H16F3NO2/c1-2-3-4-9(12(18)19)10-7-8(13(14,15)16)5-6-11(10)17/h5-7,9H,2-4,17H2,1H3,(H,18,19)
InChIKeyBNJBMBGFGWXOAI-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.65
Rot. Bonds5

About 2-[2-amino-5-(trifluoromethyl)phenyl]hexanoic acid

2-[2-amino-5-(trifluoromethyl)phenyl]hexanoic acid (PubChem CID 106987905) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-[2-amino-5-(trifluoromethyl)phenyl]hexanoic acid.

Molecular Properties

Compound Name2-[2-amino-5-(trifluoromethyl)phenyl]hexanoic acid
PubChem CID106987905
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name2-[2-amino-5-(trifluoromethyl)phenyl]hexanoic acid
SMILESCCCCC(C(=O)O)c1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C13H16F3NO2/c1-2-3-4-9(12(18)19)10-7-8(13(14,15)16)5-6-11(10)17/h5-7,9H,2-4,17H2,1H3,(H,18,19)
InChIKeyBNJBMBGFGWXOAI-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-amino-5-(trifluoromethyl)phenyl]hept-5-ynoic acid
CID 106988161
2-(1-hydrazinylpentyl)-4-(trifluoromethyl)aniline
CID 105264836
2-(2-amino-5-nitrosophenyl)hexanoic acid
CID 90120332
methyl 2-(2-amino-5-tert-butylphenyl)hexanoate
CID 106987696
2-[2-bromo-4-(trifluoromethyl)phenyl]pentanoic acid
CID 113428070
2-(2-amino-5-methoxyphenyl)octanoic acid
CID 106987315
1-[2-amino-5-(trifluoromethyl)phenyl]-4-methylsulfonylbutan-1-ol
CID 115911626
2-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 68887185
(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-amine
CID 171209582
2-(2-amino-3-fluorophenyl)heptanoic acid
CID 106987341
[2-amino-5-(trifluoromethyl)phenyl]-(2-propylpyrazol-3-yl)methanol
CID 115911605
(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171209583

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(trifluoromethyl)phenyl]hexanoic acid?
The IUPAC name of 2-[2-amino-5-(trifluoromethyl)phenyl]hexanoic acid (CID 106987905) is 2-[2-amino-5-(trifluoromethyl)phenyl]hexanoic acid.
What is the SMILES notation for 2-[2-amino-5-(trifluoromethyl)phenyl]hexanoic acid?
The canonical SMILES for 2-[2-amino-5-(trifluoromethyl)phenyl]hexanoic acid is CCCCC(C(=O)O)c1cc(C(F)(F)F)ccc1N.
What is the InChIKey of 2-[2-amino-5-(trifluoromethyl)phenyl]hexanoic acid?
The InChIKey is BNJBMBGFGWXOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-2-3-4-9(12(18)19)10-7-8(13(14,15)16)5-6-11(10)17/h5-7,9H,2-4,17H2,1H3,(H,18,19).
What are the key properties of 2-[2-amino-5-(trifluoromethyl)phenyl]hexanoic acid?
2-[2-amino-5-(trifluoromethyl)phenyl]hexanoic acid has a molecular weight of 275.27 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(trifluoromethyl)phenyl]hexanoic acid is sourced from PubChem (CID 106987905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).