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

C14H18F3NO2 — CID 104681546

IUPAC6-amino-2-[[3-(trifluoromethyl)phenyl]methyl]hexanoic acid
SMILESNCCCCC(Cc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C14H18F3NO2/c15-14(16,17)12-6-3-4-10(9-12)8-11(13(19)20)5-1-2-7-18/h3-4,6,9,11H,1-2,5,7-8,18H2,(H,19,20)
InChIKeyBBGUJXCEBVMGSL-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.08
Rot. Bonds7

About 6-amino-2-[[3-(trifluoromethyl)phenyl]methyl]hexanoic acid

6-amino-2-[[3-(trifluoromethyl)phenyl]methyl]hexanoic acid (PubChem CID 104681546) has the molecular formula C14H18F3NO2 and a molecular weight of 289.30 g/mol. Its IUPAC name is 6-amino-2-[[3-(trifluoromethyl)phenyl]methyl]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[3-(trifluoromethyl)phenyl]methyl]hexanoic acid
PubChem CID104681546
Molecular FormulaC14H18F3NO2
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Name6-amino-2-[[3-(trifluoromethyl)phenyl]methyl]hexanoic acid
SMILESNCCCCC(Cc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C14H18F3NO2/c15-14(16,17)12-6-3-4-10(9-12)8-11(13(19)20)5-1-2-7-18/h3-4,6,9,11H,1-2,5,7-8,18H2,(H,19,20)
InChIKeyBBGUJXCEBVMGSL-UHFFFAOYSA-N
XLogP3.08
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-[(3-bromophenyl)methyl]hexanoic acid
CID 104681509
5-amino-2-[(3-hydroxyphenyl)methyl]pentanoic acid
CID 104681339
(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 70396807
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
6-amino-2-[(3,4-dimethylphenyl)methyl]hexanoic acid
CID 104681350
2-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 66632722
2-(aminomethyl)-N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 55034943
6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid
CID 104681512
2-phenyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 65431890
2-[(3-bromophenyl)methyl]-6,6,6-trifluorohexanoic acid
CID 115514742
2-bromo-3-[3-(trifluoromethyl)phenyl]propanamide
CID 104513003
2-(aminomethyl)-4-ethyl-6-[3-(trifluoromethyl)phenyl]hexanoic acid
CID 69267994

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[3-(trifluoromethyl)phenyl]methyl]hexanoic acid?
The IUPAC name of 6-amino-2-[[3-(trifluoromethyl)phenyl]methyl]hexanoic acid (CID 104681546) is 6-amino-2-[[3-(trifluoromethyl)phenyl]methyl]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[3-(trifluoromethyl)phenyl]methyl]hexanoic acid?
The canonical SMILES for 6-amino-2-[[3-(trifluoromethyl)phenyl]methyl]hexanoic acid is NCCCCC(Cc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 6-amino-2-[[3-(trifluoromethyl)phenyl]methyl]hexanoic acid?
The InChIKey is BBGUJXCEBVMGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2/c15-14(16,17)12-6-3-4-10(9-12)8-11(13(19)20)5-1-2-7-18/h3-4,6,9,11H,1-2,5,7-8,18H2,(H,19,20).
What are the key properties of 6-amino-2-[[3-(trifluoromethyl)phenyl]methyl]hexanoic acid?
6-amino-2-[[3-(trifluoromethyl)phenyl]methyl]hexanoic acid has a molecular weight of 289.30 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[3-(trifluoromethyl)phenyl]methyl]hexanoic acid is sourced from PubChem (CID 104681546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).