3-methyl-5-nitro-N-[1-(trifluoromethyl)cyclopropyl]aniline

C11H11F3N2O2 — CID 106214906

IUPAC3-methyl-5-nitro-N-[1-(trifluoromethyl)cyclopropyl]aniline
SMILESCc1cc(NC2(C(F)(F)F)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H11F3N2O2/c1-7-4-8(6-9(5-7)16(17)18)15-10(2-3-10)11(12,13)14/h4-6,15H,2-3H2,1H3
InChIKeyVNUNWFZOLQJKGU-UHFFFAOYSA-N
MW260.21 g/mol
LogP3.41
Rot. Bonds3

About 3-methyl-5-nitro-N-[1-(trifluoromethyl)cyclopropyl]aniline

3-methyl-5-nitro-N-[1-(trifluoromethyl)cyclopropyl]aniline (PubChem CID 106214906) has the molecular formula C11H11F3N2O2 and a molecular weight of 260.21 g/mol. Its IUPAC name is 3-methyl-5-nitro-N-[1-(trifluoromethyl)cyclopropyl]aniline.

Molecular Properties

Compound Name3-methyl-5-nitro-N-[1-(trifluoromethyl)cyclopropyl]aniline
PubChem CID106214906
Molecular FormulaC11H11F3N2O2
Molecular Weight260.21 g/mol
Exact Mass260.08
IUPAC Name3-methyl-5-nitro-N-[1-(trifluoromethyl)cyclopropyl]aniline
SMILESCc1cc(NC2(C(F)(F)F)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H11F3N2O2/c1-7-4-8(6-9(5-7)16(17)18)15-10(2-3-10)11(12,13)14/h4-6,15H,2-3H2,1H3
InChIKeyVNUNWFZOLQJKGU-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
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-(1-ethylcyclobutyl)-3-methyl-5-nitroaniline
CID 113488888
4-methyl-1-(3-methyl-5-nitroanilino)cyclohexane-1-carboxylic acid
CID 115981031
3-(3-methyl-5-nitroanilino)oxolane-3-carboxylic acid
CID 112648648
[4-methyl-1-(3-methyl-5-nitroanilino)cyclohexyl]methanol
CID 115981349
5-methyl-3-nitro-N-[1-(trifluoromethyl)cyclopropyl]pyridin-2-amine
CID 106215072
3-methyl-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)aniline
CID 112649328
4-bromo-5-fluoro-2-nitro-N-[1-(trifluoromethyl)cyclopropyl]aniline
CID 106215071
2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649289
1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine
CID 112649454
3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitroaniline
CID 112649252
N-(3-methyl-5-nitrophenyl)piperidin-1-amine
CID 112649381
3-methyl-5-nitro-N-prop-2-enylaniline
CID 112649174

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitro-N-[1-(trifluoromethyl)cyclopropyl]aniline?
The IUPAC name of 3-methyl-5-nitro-N-[1-(trifluoromethyl)cyclopropyl]aniline (CID 106214906) is 3-methyl-5-nitro-N-[1-(trifluoromethyl)cyclopropyl]aniline.
What is the SMILES notation for 3-methyl-5-nitro-N-[1-(trifluoromethyl)cyclopropyl]aniline?
The canonical SMILES for 3-methyl-5-nitro-N-[1-(trifluoromethyl)cyclopropyl]aniline is Cc1cc(NC2(C(F)(F)F)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-5-nitro-N-[1-(trifluoromethyl)cyclopropyl]aniline?
The InChIKey is VNUNWFZOLQJKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2/c1-7-4-8(6-9(5-7)16(17)18)15-10(2-3-10)11(12,13)14/h4-6,15H,2-3H2,1H3.
What are the key properties of 3-methyl-5-nitro-N-[1-(trifluoromethyl)cyclopropyl]aniline?
3-methyl-5-nitro-N-[1-(trifluoromethyl)cyclopropyl]aniline has a molecular weight of 260.21 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-N-[1-(trifluoromethyl)cyclopropyl]aniline is sourced from PubChem (CID 106214906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).