N-(1-methylcyclopropyl)-2-nitro-4-(trifluoromethyl)aniline

C11H11F3N2O2 — CID 113485572

IUPACN-(1-methylcyclopropyl)-2-nitro-4-(trifluoromethyl)aniline
SMILESCC1(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C11H11F3N2O2/c1-10(4-5-10)15-8-3-2-7(11(12,13)14)6-9(8)16(17)18/h2-3,6,15H,4-5H2,1H3
InChIKeyHEOIEOIVKUFAGS-UHFFFAOYSA-N
MW260.21 g/mol
LogP3.58
Rot. Bonds3

About N-(1-methylcyclopropyl)-2-nitro-4-(trifluoromethyl)aniline

N-(1-methylcyclopropyl)-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 113485572) has the molecular formula C11H11F3N2O2 and a molecular weight of 260.21 g/mol. Its IUPAC name is N-(1-methylcyclopropyl)-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(1-methylcyclopropyl)-2-nitro-4-(trifluoromethyl)aniline
PubChem CID113485572
Molecular FormulaC11H11F3N2O2
Molecular Weight260.21 g/mol
Exact Mass260.08
IUPAC NameN-(1-methylcyclopropyl)-2-nitro-4-(trifluoromethyl)aniline
SMILESCC1(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C11H11F3N2O2/c1-10(4-5-10)15-8-3-2-7(11(12,13)14)6-9(8)16(17)18/h2-3,6,15H,4-5H2,1H3
InChIKeyHEOIEOIVKUFAGS-UHFFFAOYSA-N
XLogP3.58
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 53.58
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-chloro-N-(1-methylcyclopentyl)-2-nitroaniline
CID 61368894
4-[(1-methylcyclobutyl)amino]-3-nitrobenzoic acid
CID 113485552
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
4-[(1-methylcyclobutyl)amino]-3-nitrobenzaldehyde
CID 113485606
4-bromo-N-(1-methylcyclohexyl)-2-nitroaniline
CID 55193171
N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3090532
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 71380493
4-[(1-methylcyclobutyl)amino]-3-nitrobenzonitrile
CID 115765446
N-(4-bromo-2-nitrophenyl)-4-methylpiperidin-4-amine
CID 114696945
N-[2-nitro-4-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 60640770
(Z)-3-methyl-4-[2-nitro-4-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
CID 39116534

Frequently Asked Questions

What is the IUPAC name of N-(1-methylcyclopropyl)-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-(1-methylcyclopropyl)-2-nitro-4-(trifluoromethyl)aniline (CID 113485572) is N-(1-methylcyclopropyl)-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(1-methylcyclopropyl)-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(1-methylcyclopropyl)-2-nitro-4-(trifluoromethyl)aniline is CC1(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(1-methylcyclopropyl)-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is HEOIEOIVKUFAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2/c1-10(4-5-10)15-8-3-2-7(11(12,13)14)6-9(8)16(17)18/h2-3,6,15H,4-5H2,1H3.
What are the key properties of N-(1-methylcyclopropyl)-2-nitro-4-(trifluoromethyl)aniline?
N-(1-methylcyclopropyl)-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 260.21 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylcyclopropyl)-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 113485572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).