N-(2-methylcyclopentyl)-4-nitro-2-(trifluoromethyl)aniline

C13H15F3N2O2 — CID 63540588

IUPACN-(2-methylcyclopentyl)-4-nitro-2-(trifluoromethyl)aniline
SMILESCC1CCCC1Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C13H15F3N2O2/c1-8-3-2-4-11(8)17-12-6-5-9(18(19)20)7-10(12)13(14,15)16/h5-8,11,17H,2-4H2,1H3
InChIKeyOENHOMRJCDOGBZ-UHFFFAOYSA-N
MW288.27 g/mol
LogP4.21
Rot. Bonds3

About N-(2-methylcyclopentyl)-4-nitro-2-(trifluoromethyl)aniline

N-(2-methylcyclopentyl)-4-nitro-2-(trifluoromethyl)aniline (PubChem CID 63540588) has the molecular formula C13H15F3N2O2 and a molecular weight of 288.27 g/mol. Its IUPAC name is N-(2-methylcyclopentyl)-4-nitro-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(2-methylcyclopentyl)-4-nitro-2-(trifluoromethyl)aniline
PubChem CID63540588
Molecular FormulaC13H15F3N2O2
Molecular Weight288.27 g/mol
Exact Mass288.11
IUPAC NameN-(2-methylcyclopentyl)-4-nitro-2-(trifluoromethyl)aniline
SMILESCC1CCCC1Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C13H15F3N2O2/c1-8-3-2-4-11(8)17-12-6-5-9(18(19)20)7-10(12)13(14,15)16/h5-8,11,17H,2-4H2,1H3
InChIKeyOENHOMRJCDOGBZ-UHFFFAOYSA-N
XLogP4.21
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 54.21
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

N-cyclopentyl-4-nitro-2-(trifluoromethyl)aniline
CID 54935524
2-[[(1S,2S)-2-methylcyclohexyl]amino]-5-nitrobenzoic acid
CID 29036587
methyl 2-[(2-methylcyclohexyl)amino]-5-nitrobenzoate
CID 91678179
N-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine
CID 63318856
N-(3-methoxycyclobutyl)-4-nitro-2-(trifluoromethyl)aniline
CID 104576762
N-(dicyclopropylmethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 61482384
N-(2-methylcyclohexyl)-4-nitroaniline
CID 43079076
2-methyl-4-nitro-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 64757267
N-[(3-methylcyclopentyl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 107413783
2-[4-[4-nitro-2-(trifluoromethyl)anilino]piperidin-1-yl]cyclohexan-1-ol
CID 133376347
ethyl 2-[[(1S,2R)-2-methylcyclohexyl]amino]-5-nitrobenzoate
CID 100803906
trans-[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 8004847

Frequently Asked Questions

What is the IUPAC name of N-(2-methylcyclopentyl)-4-nitro-2-(trifluoromethyl)aniline?
The IUPAC name of N-(2-methylcyclopentyl)-4-nitro-2-(trifluoromethyl)aniline (CID 63540588) is N-(2-methylcyclopentyl)-4-nitro-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-(2-methylcyclopentyl)-4-nitro-2-(trifluoromethyl)aniline?
The canonical SMILES for N-(2-methylcyclopentyl)-4-nitro-2-(trifluoromethyl)aniline is CC1CCCC1Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of N-(2-methylcyclopentyl)-4-nitro-2-(trifluoromethyl)aniline?
The InChIKey is OENHOMRJCDOGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2/c1-8-3-2-4-11(8)17-12-6-5-9(18(19)20)7-10(12)13(14,15)16/h5-8,11,17H,2-4H2,1H3.
What are the key properties of N-(2-methylcyclopentyl)-4-nitro-2-(trifluoromethyl)aniline?
N-(2-methylcyclopentyl)-4-nitro-2-(trifluoromethyl)aniline has a molecular weight of 288.27 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylcyclopentyl)-4-nitro-2-(trifluoromethyl)aniline is sourced from PubChem (CID 63540588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).