2-methyl-N-[[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-1-amine

C13H17F3N2O3 — CID 63056017

IUPAC2-methyl-N-[[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-1-amine
SMILESCC(C)CNCc1ccc(OCC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17F3N2O3/c1-9(2)6-17-7-10-3-4-12(11(5-10)18(19)20)21-8-13(14,15)16/h3-5,9,17H,6-8H2,1-2H3
InChIKeyIXZHWMNGSMZMLT-UHFFFAOYSA-N
MW306.28 g/mol
LogP3.28
Rot. Bonds7

About 2-methyl-N-[[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-1-amine

2-methyl-N-[[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-1-amine (PubChem CID 63056017) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 2-methyl-N-[[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-1-amine
PubChem CID63056017
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name2-methyl-N-[[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-1-amine
SMILESCC(C)CNCc1ccc(OCC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17F3N2O3/c1-9(2)6-17-7-10-3-4-12(11(5-10)18(19)20)21-8-13(14,15)16/h3-5,9,17H,6-8H2,1-2H3
InChIKeyIXZHWMNGSMZMLT-UHFFFAOYSA-N
XLogP3.28
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(2-methoxyethoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 63058393
N-[[4-(3-methoxypropoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 63058225
3-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propane-1,2-diol
CID 82833768
2-methyl-N-[[5-nitro-2-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-1-amine
CID 63056756
2-[4-[(2-methylpropylamino)methyl]-2-nitrophenoxy]propanamide
CID 63056530
1-[4-(ethylaminomethyl)-2-nitrophenoxy]-2,3-dimethylbutan-2-ol
CID 114491610
N-[[3-(2-chloroprop-2-enoxy)-4-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 63061009
N-[[4-[2-(2-methylpropoxy)ethoxy]-3-nitrophenyl]methyl]ethanamine
CID 106449730
N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 60882941
N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766
N-[[4-(2,2-difluoroethoxy)-3-nitrophenyl]methyl]propan-2-amine
CID 54939519
1-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylpentan-2-ol
CID 111119053

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-1-amine (CID 63056017) is 2-methyl-N-[[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-1-amine is CC(C)CNCc1ccc(OCC(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-N-[[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is IXZHWMNGSMZMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-9(2)6-17-7-10-3-4-12(11(5-10)18(19)20)21-8-13(14,15)16/h3-5,9,17H,6-8H2,1-2H3.
What are the key properties of 2-methyl-N-[[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-1-amine?
2-methyl-N-[[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 306.28 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 63056017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).