N-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C12H14F3N3O2 — CID 6084867

IUPACN-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESC/C(=N/Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C12H14F3N3O2/c1-7(2)8(3)16-17-10-5-4-9(12(13,14)15)6-11(10)18(19)20/h4-7,17H,1-3H3/b16-8-
InChIKeyCZMCNWAOGNFFSO-PXNMLYILSA-N
MW289.26 g/mol
LogP4.06
Rot. Bonds4

About N-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 6084867) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is N-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID6084867
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC NameN-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESC/C(=N/Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C12H14F3N3O2/c1-7(2)8(3)16-17-10-5-4-9(12(13,14)15)6-11(10)18(19)20/h4-7,17H,1-3H3/b16-8-
InChIKeyCZMCNWAOGNFFSO-PXNMLYILSA-N
XLogP4.06
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 54.06
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

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)-3-methylbutan-2-ylideneamino]-2-nitroaniline
CID 12591072
4-[(E)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]benzene-1,3-diol
CID 135612558
N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 3949220
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
5-[(Z)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]thiophene-2-carboxylate
CID 8826155
methyl (2Z)-2-cyano-2-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 138395566
N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitro-4-(trifluoromethyl)aniline
CID 91970173
N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide
CID 4657864
N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 18269247
3-[2-nitro-4-(trifluoromethyl)anilino]butanamide
CID 115647573

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 6084867) is N-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline is C/C(=N/Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(C)C.
What is the InChIKey of N-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is CZMCNWAOGNFFSO-PXNMLYILSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c1-7(2)8(3)16-17-10-5-4-9(12(13,14)15)6-11(10)18(19)20/h4-7,17H,1-3H3/b16-8-.
What are the key properties of N-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
N-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 289.26 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 6084867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).