(2S)-2-amino-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride

C13H18ClF3N2O2 — CID 119339310

IUPAC(2S)-2-amino-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride
SMILESCc1ccc(CNC(=O)[C@H](C)N)c(OCC(F)(F)F)c1.Cl
InChIInChI=1S/C13H17F3N2O2.ClH/c1-8-3-4-10(6-18-12(19)9(2)17)11(5-8)20-7-13(14,15)16;/h3-5,9H,6-7,17H2,1-2H3,(H,18,19);1H/t9-;/m0./s1
InChIKeySTODLFCDXLKJET-FVGYRXGTSA-N
MW326.75 g/mol
LogP2.32
Rot. Bonds5

About (2S)-2-amino-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride

(2S)-2-amino-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride (PubChem CID 119339310) has the molecular formula C13H18ClF3N2O2 and a molecular weight of 326.75 g/mol. Its IUPAC name is (2S)-2-amino-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride
PubChem CID119339310
Molecular FormulaC13H18ClF3N2O2
Molecular Weight326.75 g/mol
Exact Mass326.10
IUPAC Name(2S)-2-amino-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride
SMILESCc1ccc(CNC(=O)[C@H](C)N)c(OCC(F)(F)F)c1.Cl
InChIInChI=1S/C13H17F3N2O2.ClH/c1-8-3-4-10(6-18-12(19)9(2)17)11(5-8)20-7-13(14,15)16;/h3-5,9H,6-7,17H2,1-2H3,(H,18,19);1H/t9-;/m0./s1
InChIKeySTODLFCDXLKJET-FVGYRXGTSA-N
XLogP2.32
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.75
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-methyl-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]butanamide
CID 120501924
2-amino-3-methyl-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]pentanamide
CID 119811196
2-amino-4-methylsulfonyl-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]butanamide;hydrochloride
CID 119957684
1-amino-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]cyclopropane-1-carboxamide
CID 119811160
3-amino-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119811167
2-amino-N-[(2,4-dimethylphenyl)methyl]propanamide
CID 82126464
2-amino-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119277641
N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-piperidin-4-ylbutanamide
CID 119811192
(2S,5R)-5-(aminomethyl)-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120795597
2-amino-3-methyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]pentanamide
CID 119744429
(2S)-2-amino-3,3-dimethyl-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]butanamide
CID 119744415
(2S)-2-amino-N-[[2-(2-methoxyethoxy)-4-methylphenyl]methyl]-4-methylpentanamide
CID 119811330

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride (CID 119339310) is (2S)-2-amino-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride is Cc1ccc(CNC(=O)[C@H](C)N)c(OCC(F)(F)F)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride?
The InChIKey is STODLFCDXLKJET-FVGYRXGTSA-N. The full InChI is InChI=1S/C13H17F3N2O2.ClH/c1-8-3-4-10(6-18-12(19)9(2)17)11(5-8)20-7-13(14,15)16;/h3-5,9H,6-7,17H2,1-2H3,(H,18,19);1H/t9-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride?
(2S)-2-amino-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride has a molecular weight of 326.75 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride is sourced from PubChem (CID 119339310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).