N-[1-(4-methyl-3-nitrophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine

C13H15F3N2O2 — CID 106210240

IUPACN-[1-(4-methyl-3-nitrophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine
SMILESCc1ccc(C(C)NC2(C(F)(F)F)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15F3N2O2/c1-8-3-4-10(7-11(8)18(19)20)9(2)17-12(5-6-12)13(14,15)16/h3-4,7,9,17H,5-6H2,1-2H3
InChIKeyAWXOKHRRCATVDR-UHFFFAOYSA-N
MW288.27 g/mol
LogP3.65
Rot. Bonds4

About N-[1-(4-methyl-3-nitrophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine

N-[1-(4-methyl-3-nitrophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine (PubChem CID 106210240) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is N-[1-(4-methyl-3-nitrophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine.

Molecular Properties

Compound NameN-[1-(4-methyl-3-nitrophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine
PubChem CID106210240
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC NameN-[1-(4-methyl-3-nitrophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine
SMILESCc1ccc(C(C)NC2(C(F)(F)F)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15F3N2O2/c1-8-3-4-10(7-11(8)18(19)20)9(2)17-12(5-6-12)13(14,15)16/h3-4,7,9,17H,5-6H2,1-2H3
InChIKeyAWXOKHRRCATVDR-UHFFFAOYSA-N
XLogP3.65
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221
1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
CID 82719569
N-methoxy-1-(4-methyl-3-nitrophenyl)ethanamine
CID 82706496
1-(4-methyl-3-nitrophenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]ethanamine
CID 107270051
1-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]ethanamine
CID 43533210
CID 158735382
CID 158735382
(1R)-2,2,2-trifluoro-1-(4-methyl-3-nitrophenyl)ethanamine
CID 66510281
N-[1-(4-methyl-3-nitrophenyl)ethyl]butan-2-amine
CID 43200679
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile
CID 84598222
2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 65469894
N-[(2,2-dimethylcyclopropyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine
CID 103902082
3-methyl-2-[1-(4-methyl-3-nitrophenyl)ethylamino]butanamide
CID 106344594

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methyl-3-nitrophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine?
The IUPAC name of N-[1-(4-methyl-3-nitrophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine (CID 106210240) is N-[1-(4-methyl-3-nitrophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine.
What is the SMILES notation for N-[1-(4-methyl-3-nitrophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine?
The canonical SMILES for N-[1-(4-methyl-3-nitrophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine is Cc1ccc(C(C)NC2(C(F)(F)F)CC2)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-(4-methyl-3-nitrophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine?
The InChIKey is AWXOKHRRCATVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c1-8-3-4-10(7-11(8)18(19)20)9(2)17-12(5-6-12)13(14,15)16/h3-4,7,9,17H,5-6H2,1-2H3.
What are the key properties of N-[1-(4-methyl-3-nitrophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine?
N-[1-(4-methyl-3-nitrophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine has a molecular weight of 288.27 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-3-nitrophenyl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine is sourced from PubChem (CID 106210240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).