(2S)-2-amino-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]propanamide;hydrochloride

C15H22ClF3N2O — CID 119315304

IUPAC(2S)-2-amino-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]propanamide;hydrochloride
SMILESCC(C)CC(NC(=O)[C@H](C)N)c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C15H21F3N2O.ClH/c1-9(2)7-13(20-14(21)10(3)19)11-5-4-6-12(8-11)15(16,17)18;/h4-6,8-10,13H,7,19H2,1-3H3,(H,20,21);1H/t10-,13?;/m0./s1
InChIKeyMHFINGKJOPVRTK-WPYJPOKUSA-N
MW338.80 g/mol
LogP3.68
Rot. Bonds5

About (2S)-2-amino-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]propanamide;hydrochloride

(2S)-2-amino-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]propanamide;hydrochloride (PubChem CID 119315304) has the molecular formula C15H22ClF3N2O and a molecular weight of 338.80 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]propanamide;hydrochloride
PubChem CID119315304
Molecular FormulaC15H22ClF3N2O
Molecular Weight338.80 g/mol
Exact Mass338.14
IUPAC Name(2S)-2-amino-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]propanamide;hydrochloride
SMILESCC(C)CC(NC(=O)[C@H](C)N)c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C15H21F3N2O.ClH/c1-9(2)7-13(20-14(21)10(3)19)11-5-4-6-12(8-11)15(16,17)18;/h4-6,8-10,13H,7,19H2,1-3H3,(H,20,21);1H/t10-,13?;/m0./s1
InChIKeyMHFINGKJOPVRTK-WPYJPOKUSA-N
XLogP3.68
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-N-[1-[3-(trifluoromethyl)phenyl]butyl]propanamide;hydrochloride
CID 119315290
2-(methylamino)-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]acetamide;hydrochloride
CID 119769325
(2S)-2-amino-N-[2,2-dimethyl-1-[3-(trifluoromethyl)phenyl]propyl]propanamide
CID 119316444
3-amino-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]cyclopentane-1-carboxamide;hydrochloride
CID 119769323
(2R)-2-amino-N-(3-methyl-1-phenylbutyl)propanamide
CID 78972266
4-amino-3-methoxy-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]butanamide
CID 120591392
3-methyl-N-propyl-1-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 60819147
(2S,5R)-5-(aminomethyl)-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]oxolane-2-carboxamide
CID 120791690
(2S)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide;hydrochloride
CID 119296638
(2R)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 119296655
(2S)-2-amino-3,3-dimethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 61180251
4-amino-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66099186

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]propanamide;hydrochloride (CID 119315304) is (2S)-2-amino-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]propanamide;hydrochloride is CC(C)CC(NC(=O)[C@H](C)N)c1cccc(C(F)(F)F)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]propanamide;hydrochloride?
The InChIKey is MHFINGKJOPVRTK-WPYJPOKUSA-N. The full InChI is InChI=1S/C15H21F3N2O.ClH/c1-9(2)7-13(20-14(21)10(3)19)11-5-4-6-12(8-11)15(16,17)18;/h4-6,8-10,13H,7,19H2,1-3H3,(H,20,21);1H/t10-,13?;/m0./s1.
What are the key properties of (2S)-2-amino-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]propanamide;hydrochloride?
(2S)-2-amino-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]propanamide;hydrochloride has a molecular weight of 338.80 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]propanamide;hydrochloride is sourced from PubChem (CID 119315304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).