2-nitro-4-(trifluoromethyl)-N-[(3,3,5-trimethylcyclohexylidene)amino]aniline

C16H20F3N3O2 — CID 3689889

IUPAC2-nitro-4-(trifluoromethyl)-N-[(3,3,5-trimethylcyclohexylidene)amino]aniline
SMILESCC1CC(=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC(C)(C)C1
InChIInChI=1S/C16H20F3N3O2/c1-10-6-12(9-15(2,3)8-10)20-21-13-5-4-11(16(17,18)19)7-14(13)22(23)24/h4-5,7,10,21H,6,8-9H2,1-3H3
InChIKeyLRQLZZCNRGVQPM-UHFFFAOYSA-N
MW343.35 g/mol
LogP5.23
Rot. Bonds3

About 2-nitro-4-(trifluoromethyl)-N-[(3,3,5-trimethylcyclohexylidene)amino]aniline

2-nitro-4-(trifluoromethyl)-N-[(3,3,5-trimethylcyclohexylidene)amino]aniline (PubChem CID 3689889) has the molecular formula C16H20F3N3O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is 2-nitro-4-(trifluoromethyl)-N-[(3,3,5-trimethylcyclohexylidene)amino]aniline.

Molecular Properties

Compound Name2-nitro-4-(trifluoromethyl)-N-[(3,3,5-trimethylcyclohexylidene)amino]aniline
PubChem CID3689889
Molecular FormulaC16H20F3N3O2
Molecular Weight343.35 g/mol
Exact Mass343.15
IUPAC Name2-nitro-4-(trifluoromethyl)-N-[(3,3,5-trimethylcyclohexylidene)amino]aniline
SMILESCC1CC(=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC(C)(C)C1
InChIInChI=1S/C16H20F3N3O2/c1-10-6-12(9-15(2,3)8-10)20-21-13-5-4-11(16(17,18)19)7-14(13)22(23)24/h4-5,7,10,21H,6,8-9H2,1-3H3
InChIKeyLRQLZZCNRGVQPM-UHFFFAOYSA-N
XLogP5.23
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.35
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-nitro-4-(trifluoromethyl)-N-[(3,3,5-trimethylcyclohexylidene)amino]aniline with MolForge

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Related Compounds

N-[(4-methylcyclohexylidene)amino]-2-nitro-4-(trifluoromethyl)aniline
CID 4540398
N-(2-adamantylideneamino)-2-nitro-4-(trifluoromethyl)aniline
CID 4546008
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
N-(1-methylcyclopropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 113485572
4-[C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]phenol
CID 3257708
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 6007515
N-[(E)-[(3R,5R)-3-methyl-5-(2-methylpentan-2-yl)cyclohexylidene]amino]-2,4-dinitroaniline
CID 51717850
N-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 6084867
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
N-(3-ethylsulfinylcyclohexyl)-2-nitro-4-(trifluoromethyl)aniline
CID 133337994
N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 3949220

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-(trifluoromethyl)-N-[(3,3,5-trimethylcyclohexylidene)amino]aniline?
The IUPAC name of 2-nitro-4-(trifluoromethyl)-N-[(3,3,5-trimethylcyclohexylidene)amino]aniline (CID 3689889) is 2-nitro-4-(trifluoromethyl)-N-[(3,3,5-trimethylcyclohexylidene)amino]aniline.
What is the SMILES notation for 2-nitro-4-(trifluoromethyl)-N-[(3,3,5-trimethylcyclohexylidene)amino]aniline?
The canonical SMILES for 2-nitro-4-(trifluoromethyl)-N-[(3,3,5-trimethylcyclohexylidene)amino]aniline is CC1CC(=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC(C)(C)C1.
What is the InChIKey of 2-nitro-4-(trifluoromethyl)-N-[(3,3,5-trimethylcyclohexylidene)amino]aniline?
The InChIKey is LRQLZZCNRGVQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O2/c1-10-6-12(9-15(2,3)8-10)20-21-13-5-4-11(16(17,18)19)7-14(13)22(23)24/h4-5,7,10,21H,6,8-9H2,1-3H3.
What are the key properties of 2-nitro-4-(trifluoromethyl)-N-[(3,3,5-trimethylcyclohexylidene)amino]aniline?
2-nitro-4-(trifluoromethyl)-N-[(3,3,5-trimethylcyclohexylidene)amino]aniline has a molecular weight of 343.35 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(trifluoromethyl)-N-[(3,3,5-trimethylcyclohexylidene)amino]aniline is sourced from PubChem (CID 3689889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).