2-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]butanoic acid;hydrochloride

C12H15ClF3NO2 — CID 69068250

IUPAC2-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]butanoic acid;hydrochloride
SMILESCCC(CN)(C(=O)O)c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C12H14F3NO2.ClH/c1-2-11(7-16,10(17)18)8-4-3-5-9(6-8)12(13,14)15;/h3-6H,2,7,16H2,1H3,(H,17,18);1H
InChIKeySXBYUUIRYAACLT-UHFFFAOYSA-N
MW297.70 g/mol
LogP2.82
Rot. Bonds4

About 2-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]butanoic acid;hydrochloride

2-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]butanoic acid;hydrochloride (PubChem CID 69068250) has the molecular formula C12H15ClF3NO2 and a molecular weight of 297.70 g/mol. Its IUPAC name is 2-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]butanoic acid;hydrochloride
PubChem CID69068250
Molecular FormulaC12H15ClF3NO2
Molecular Weight297.70 g/mol
Exact Mass297.07
IUPAC Name2-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]butanoic acid;hydrochloride
SMILESCCC(CN)(C(=O)O)c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C12H14F3NO2.ClH/c1-2-11(7-16,10(17)18)8-4-3-5-9(6-8)12(13,14)15;/h3-6H,2,7,16H2,1H3,(H,17,18);1H
InChIKeySXBYUUIRYAACLT-UHFFFAOYSA-N
XLogP2.82
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-propyl-2-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 63541225
2-amino-2,3-dimethyl-3-[3-(trifluoromethyl)phenyl]butanoic acid
CID 115050963
2-(aminomethyl)-3-ethoxy-2-(3-fluorophenyl)propanoic acid
CID 106490477
1-[1,1-bis[3-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)benzene
CID 158487114
2-(aminomethyl)-2-(3-fluorophenyl)-5,5-dimethylhexanoic acid
CID 106490409
(2S)-2-amino-2-[3-(trifluoromethyl)phenyl]butan-1-ol
CID 174186051
2-ethyl-5,5,5-trifluoro-2-phenylpentanoic acid
CID 79426124
(2R)-2-amino-2-[3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 66678514
2-(aminomethyl)-4-hydroxy-2-(3-methylphenyl)pentanoic acid
CID 106490768
4-amino-3,4-dimethyl-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66090950
2-(aminomethyl)-2-(3-fluorophenyl)-5-methylsulfanylpentanoic acid
CID 106490428
4-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]hexanoic acid
CID 66096075

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]butanoic acid;hydrochloride?
The IUPAC name of 2-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]butanoic acid;hydrochloride (CID 69068250) is 2-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]butanoic acid;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]butanoic acid;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]butanoic acid;hydrochloride is CCC(CN)(C(=O)O)c1cccc(C(F)(F)F)c1.Cl.
What is the InChIKey of 2-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]butanoic acid;hydrochloride?
The InChIKey is SXBYUUIRYAACLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2.ClH/c1-2-11(7-16,10(17)18)8-4-3-5-9(6-8)12(13,14)15;/h3-6H,2,7,16H2,1H3,(H,17,18);1H.
What are the key properties of 2-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]butanoic acid;hydrochloride?
2-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]butanoic acid;hydrochloride has a molecular weight of 297.70 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]butanoic acid;hydrochloride is sourced from PubChem (CID 69068250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).