N-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylcyclopropan-1-amine

C14H17F3N2O4 — CID 119122243

IUPACN-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylcyclopropan-1-amine
SMILESCOc1cc(CNC2CC2C)c([N+](=O)[O-])cc1OCC(F)(F)F
InChIInChI=1S/C14H17F3N2O4/c1-8-3-10(8)18-6-9-4-12(22-2)13(5-11(9)19(20)21)23-7-14(15,16)17/h4-5,8,10,18H,3,6-7H2,1-2H3
InChIKeyVTJMSYUYXWYWJF-UHFFFAOYSA-N
MW334.29 g/mol
LogP3.04
Rot. Bonds7

About N-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylcyclopropan-1-amine

N-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylcyclopropan-1-amine (PubChem CID 119122243) has the molecular formula C14H17F3N2O4 and a molecular weight of 334.29 g/mol. Its IUPAC name is N-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylcyclopropan-1-amine.

Molecular Properties

Compound NameN-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylcyclopropan-1-amine
PubChem CID119122243
Molecular FormulaC14H17F3N2O4
Molecular Weight334.29 g/mol
Exact Mass334.11
IUPAC NameN-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylcyclopropan-1-amine
SMILESCOc1cc(CNC2CC2C)c([N+](=O)[O-])cc1OCC(F)(F)F
InChIInChI=1S/C14H17F3N2O4/c1-8-3-10(8)18-6-9-4-12(22-2)13(5-11(9)19(20)21)23-7-14(15,16)17/h4-5,8,10,18H,3,6-7H2,1-2H3
InChIKeyVTJMSYUYXWYWJF-UHFFFAOYSA-N
XLogP3.04
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

cis-(1R,2S)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]-2-methylcyclohexan-1-amine
CID 792195
3-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
CID 120913188
1-(chloromethyl)-5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106705225
5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43311615
1-(bromomethyl)-5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106705226
N-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine
CID 112720449
chloro 2-(4,5-dimethoxy-2-nitrophenyl)acetate
CID 66825141
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 46603471
(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
N-[(4,5-dimethoxy-2-nitrophenyl)methyl]propan-2-amine;oxalic acid
CID 90486184
(4,5-dimethoxy-2-nitrophenyl)methyl-trimethylsilane
CID 14108631
N-[(5-bromo-4-methoxy-2-nitrophenyl)methyl]-1-methylpiperidin-4-amine
CID 170334501

Frequently Asked Questions

What is the IUPAC name of N-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylcyclopropan-1-amine?
The IUPAC name of N-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylcyclopropan-1-amine (CID 119122243) is N-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylcyclopropan-1-amine.
What is the SMILES notation for N-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylcyclopropan-1-amine?
The canonical SMILES for N-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylcyclopropan-1-amine is COc1cc(CNC2CC2C)c([N+](=O)[O-])cc1OCC(F)(F)F.
What is the InChIKey of N-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylcyclopropan-1-amine?
The InChIKey is VTJMSYUYXWYWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4/c1-8-3-10(8)18-6-9-4-12(22-2)13(5-11(9)19(20)21)23-7-14(15,16)17/h4-5,8,10,18H,3,6-7H2,1-2H3.
What are the key properties of N-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylcyclopropan-1-amine?
N-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylcyclopropan-1-amine has a molecular weight of 334.29 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylcyclopropan-1-amine is sourced from PubChem (CID 119122243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).