2-methyl-4-nitro-N-[2-(trifluoromethyl)cyclohexyl]aniline

C14H17F3N2O2 — CID 64757267

IUPAC2-methyl-4-nitro-N-[2-(trifluoromethyl)cyclohexyl]aniline
SMILESCc1cc([N+](=O)[O-])ccc1NC1CCCCC1C(F)(F)F
InChIInChI=1S/C14H17F3N2O2/c1-9-8-10(19(20)21)6-7-12(9)18-13-5-3-2-4-11(13)14(15,16)17/h6-8,11,13,18H,2-5H2,1H3
InChIKeyRRUPJWHPMYIKDZ-UHFFFAOYSA-N
MW302.30 g/mol
LogP4.44
Rot. Bonds3

About 2-methyl-4-nitro-N-[2-(trifluoromethyl)cyclohexyl]aniline

2-methyl-4-nitro-N-[2-(trifluoromethyl)cyclohexyl]aniline (PubChem CID 64757267) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 2-methyl-4-nitro-N-[2-(trifluoromethyl)cyclohexyl]aniline.

Molecular Properties

Compound Name2-methyl-4-nitro-N-[2-(trifluoromethyl)cyclohexyl]aniline
PubChem CID64757267
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name2-methyl-4-nitro-N-[2-(trifluoromethyl)cyclohexyl]aniline
SMILESCc1cc([N+](=O)[O-])ccc1NC1CCCCC1C(F)(F)F
InChIInChI=1S/C14H17F3N2O2/c1-9-8-10(19(20)21)6-7-12(9)18-13-5-3-2-4-11(13)14(15,16)17/h6-8,11,13,18H,2-5H2,1H3
InChIKeyRRUPJWHPMYIKDZ-UHFFFAOYSA-N
XLogP4.44
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 54.44
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

2-(2-methyl-4-nitroanilino)cyclohexan-1-ol
CID 62359446
trans-(1R,2R)-2-N-(2-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
CID 93453752
2-N-(2-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
CID 54905535
N-cyclopentyl-2-methyl-4-nitroaniline
CID 3683454
4-fluoro-2-methyl-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 64757052
3-methyl-4-[[2-(trifluoromethyl)cyclohexyl]amino]phenol
CID 64759514
4-chloro-2-methyl-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 64758056
3-nitro-4-[[2-(trifluoromethyl)cyclohexyl]amino]phenol
CID 64758276
2-methyl-N-(2-methyl-4-nitrophenyl)thiolan-3-amine
CID 114080058
N-(2,2-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 79828651
1,3-dimethyl-N-(2-methyl-4-nitrophenyl)piperidin-4-amine
CID 114504643
2-methyl-4-nitro-N-(2-pyrrolidin-2-ylcyclopentyl)aniline
CID 79536624

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-nitro-N-[2-(trifluoromethyl)cyclohexyl]aniline?
The IUPAC name of 2-methyl-4-nitro-N-[2-(trifluoromethyl)cyclohexyl]aniline (CID 64757267) is 2-methyl-4-nitro-N-[2-(trifluoromethyl)cyclohexyl]aniline.
What is the SMILES notation for 2-methyl-4-nitro-N-[2-(trifluoromethyl)cyclohexyl]aniline?
The canonical SMILES for 2-methyl-4-nitro-N-[2-(trifluoromethyl)cyclohexyl]aniline is Cc1cc([N+](=O)[O-])ccc1NC1CCCCC1C(F)(F)F.
What is the InChIKey of 2-methyl-4-nitro-N-[2-(trifluoromethyl)cyclohexyl]aniline?
The InChIKey is RRUPJWHPMYIKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-9-8-10(19(20)21)6-7-12(9)18-13-5-3-2-4-11(13)14(15,16)17/h6-8,11,13,18H,2-5H2,1H3.
What are the key properties of 2-methyl-4-nitro-N-[2-(trifluoromethyl)cyclohexyl]aniline?
2-methyl-4-nitro-N-[2-(trifluoromethyl)cyclohexyl]aniline has a molecular weight of 302.30 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nitro-N-[2-(trifluoromethyl)cyclohexyl]aniline is sourced from PubChem (CID 64757267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).