(2S)-2-amino-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride

C12H16ClF3N2O2 — CID 119313991

IUPAC(2S)-2-amino-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride
SMILESCOc1ccc(CNC(=O)[C@H](C)N)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C12H15F3N2O2.ClH/c1-7(16)11(18)17-6-8-3-4-9(19-2)5-10(8)12(13,14)15;/h3-5,7H,6,16H2,1-2H3,(H,17,18);1H/t7-;/m0./s1
InChIKeyCOEFRXWMSVRGPN-FJXQXJEOSA-N
MW312.72 g/mol
LogP2.10
Rot. Bonds4

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

(2S)-2-amino-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride (PubChem CID 119313991) has the molecular formula C12H16ClF3N2O2 and a molecular weight of 312.72 g/mol. Its IUPAC name is (2S)-2-amino-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride
PubChem CID119313991
Molecular FormulaC12H16ClF3N2O2
Molecular Weight312.72 g/mol
Exact Mass312.09
IUPAC Name(2S)-2-amino-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride
SMILESCOc1ccc(CNC(=O)[C@H](C)N)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C12H15F3N2O2.ClH/c1-7(16)11(18)17-6-8-3-4-9(19-2)5-10(8)12(13,14)15;/h3-5,7H,6,16H2,1-2H3,(H,17,18);1H/t7-;/m0./s1
InChIKeyCOEFRXWMSVRGPN-FJXQXJEOSA-N
XLogP2.10
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.72
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-methoxy-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]propanamide
CID 120988650
2-amino-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 62879781
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 146089817
2-amino-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]pentanamide
CID 119315081
3-amino-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride
CID 119768894
(2S)-2-amino-3-phenyl-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride
CID 119315068
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-4-methylbenzamide
CID 163867885
2-(cyclopropylmethylamino)-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]acetamide;hydrochloride
CID 119767143
(2S)-2-amino-N-[(6-methoxynaphthalen-2-yl)methyl]propanamide;hydrochloride
CID 119276428
(2S)-2-amino-4-methylsulfanyl-N-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]butanamide
CID 119315071
methyl (2R)-2-amino-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetate;hydrochloride
CID 171227758
(2R)-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]-2-phenylacetamide
CID 95297826

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride (CID 119313991) is (2S)-2-amino-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride is COc1ccc(CNC(=O)[C@H](C)N)c(C(F)(F)F)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride?
The InChIKey is COEFRXWMSVRGPN-FJXQXJEOSA-N. The full InChI is InChI=1S/C12H15F3N2O2.ClH/c1-7(16)11(18)17-6-8-3-4-9(19-2)5-10(8)12(13,14)15;/h3-5,7H,6,16H2,1-2H3,(H,17,18);1H/t7-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride?
(2S)-2-amino-N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride has a molecular weight of 312.72 g/mol, XLogP of 2.10, 4 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-methoxy-2-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride is sourced from PubChem (CID 119313991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).