(2S)-2-amino-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]propanamide

C11H13F3N2O — CID 99705263

IUPAC(2S)-2-amino-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]propanamide
SMILESC[C@H](N)C(=O)N(C)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H13F3N2O/c1-6(15)11(17)16(2)5-7-3-8(12)10(14)9(13)4-7/h3-4,6H,5,15H2,1-2H3/t6-/m0/s1
InChIKeyAKOACTBEJLPMAJ-LURJTMIESA-N
MW246.23 g/mol
LogP1.41
Rot. Bonds3

About (2S)-2-amino-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]propanamide

(2S)-2-amino-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]propanamide (PubChem CID 99705263) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is (2S)-2-amino-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]propanamide
PubChem CID99705263
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name(2S)-2-amino-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]propanamide
SMILESC[C@H](N)C(=O)N(C)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H13F3N2O/c1-6(15)11(17)16(2)5-7-3-8(12)10(14)9(13)4-7/h3-4,6H,5,15H2,1-2H3/t6-/m0/s1
InChIKeyAKOACTBEJLPMAJ-LURJTMIESA-N
XLogP1.41
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-[(4-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119268141
(2S)-2-amino-N-[(4-hydroxyphenyl)methyl]-N-methylpropanamide
CID 61146195
(2R)-2-amino-N-[(4-hydroxyphenyl)methyl]-N-methylpropanamide
CID 78973192
2-amino-N-[(3,4-difluorophenyl)methyl]-N,4-dimethylpentanamide
CID 54869994
4-[[2-aminopropanoyl(methyl)amino]methyl]-N-methylbenzamide
CID 54871424
(2R)-2-amino-N-(furan-3-ylmethyl)-N-methylpropanamide
CID 78973579
1-methyl-3-(4-methylsulfanylbutan-2-yl)-1-[(3,4,5-trifluorophenyl)methyl]urea
CID 75446620
2-amino-N-[(2-bromo-4-pyridinyl)methyl]-N-methylpropanamide
CID 77144543
(2R)-2-amino-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119309860
(2S)-2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119267721
(2R)-2-amino-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylpropanamide
CID 119272237
3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]propanoic acid
CID 65063268

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]propanamide?
The IUPAC name of (2S)-2-amino-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]propanamide (CID 99705263) is (2S)-2-amino-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]propanamide is C[C@H](N)C(=O)N(C)Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of (2S)-2-amino-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]propanamide?
The InChIKey is AKOACTBEJLPMAJ-LURJTMIESA-N. The full InChI is InChI=1S/C11H13F3N2O/c1-6(15)11(17)16(2)5-7-3-8(12)10(14)9(13)4-7/h3-4,6H,5,15H2,1-2H3/t6-/m0/s1.
What are the key properties of (2S)-2-amino-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]propanamide?
(2S)-2-amino-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]propanamide has a molecular weight of 246.23 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]propanamide is sourced from PubChem (CID 99705263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).