N-[(4-methylcyclohexylidene)amino]-2-nitro-4-(trifluoromethyl)aniline

C14H16F3N3O2 — CID 4540398

IUPACN-[(4-methylcyclohexylidene)amino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCC1CCC(=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H16F3N3O2/c1-9-2-5-11(6-3-9)18-19-12-7-4-10(14(15,16)17)8-13(12)20(21)22/h4,7-9,19H,2-3,5-6H2,1H3/b18-11-
InChIKeyMDUDUWWFYUZZAY-WQRHYEAKSA-N
MW315.29 g/mol
LogP4.59
Rot. Bonds3

About N-[(4-methylcyclohexylidene)amino]-2-nitro-4-(trifluoromethyl)aniline

N-[(4-methylcyclohexylidene)amino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 4540398) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.29 g/mol. Its IUPAC name is N-[(4-methylcyclohexylidene)amino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(4-methylcyclohexylidene)amino]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID4540398
Molecular FormulaC14H16F3N3O2
Molecular Weight315.29 g/mol
Exact Mass315.12
IUPAC NameN-[(4-methylcyclohexylidene)amino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCC1CCC(=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H16F3N3O2/c1-9-2-5-11(6-3-9)18-19-12-7-4-10(14(15,16)17)8-13(12)20(21)22/h4,7-9,19H,2-3,5-6H2,1H3/b18-11-
InChIKeyMDUDUWWFYUZZAY-WQRHYEAKSA-N
XLogP4.59
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 54.59
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'}

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Related Compounds

2-nitro-4-(trifluoromethyl)-N-[(3,3,5-trimethylcyclohexylidene)amino]aniline
CID 3689889
N-(2-adamantylideneamino)-2-nitro-4-(trifluoromethyl)aniline
CID 4546008
2-chloro-N-[(4-methylcyclohexylidene)amino]-5-(trifluoromethyl)aniline
CID 4136280
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 6007515
N-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 6084867
4-[C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]phenol
CID 3257708
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
N-(1-methylcyclopropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 113485572
N-[(4-tert-butylcyclohexylidene)amino]-2-nitroaniline
CID 3451639
N-(3-ethylsulfinylcyclohexyl)-2-nitro-4-(trifluoromethyl)aniline
CID 133337994
2-[2-nitro-4-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 22100123

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylcyclohexylidene)amino]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(4-methylcyclohexylidene)amino]-2-nitro-4-(trifluoromethyl)aniline (CID 4540398) is N-[(4-methylcyclohexylidene)amino]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(4-methylcyclohexylidene)amino]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(4-methylcyclohexylidene)amino]-2-nitro-4-(trifluoromethyl)aniline is CC1CCC(=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[(4-methylcyclohexylidene)amino]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is MDUDUWWFYUZZAY-WQRHYEAKSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c1-9-2-5-11(6-3-9)18-19-12-7-4-10(14(15,16)17)8-13(12)20(21)22/h4,7-9,19H,2-3,5-6H2,1H3/b18-11-.
What are the key properties of N-[(4-methylcyclohexylidene)amino]-2-nitro-4-(trifluoromethyl)aniline?
N-[(4-methylcyclohexylidene)amino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 315.29 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylcyclohexylidene)amino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 4540398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).