2,6-dinitro-N-[(Z)-pentan-2-ylideneamino]-4-(trifluoromethyl)aniline

C12H13F3N4O4 — CID 9012399

IUPAC2,6-dinitro-N-[(Z)-pentan-2-ylideneamino]-4-(trifluoromethyl)aniline
SMILESCCC/C(C)=N\Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13F3N4O4/c1-3-4-7(2)16-17-11-9(18(20)21)5-8(12(13,14)15)6-10(11)19(22)23/h5-6,17H,3-4H2,1-2H3/b16-7-
InChIKeyUICJKBTUVGMJIP-APSNUPSMSA-N
MW334.25 g/mol
LogP4.11
Rot. Bonds6

About 2,6-dinitro-N-[(Z)-pentan-2-ylideneamino]-4-(trifluoromethyl)aniline

2,6-dinitro-N-[(Z)-pentan-2-ylideneamino]-4-(trifluoromethyl)aniline (PubChem CID 9012399) has the molecular formula C12H13F3N4O4 and a molecular weight of 334.25 g/mol. Its IUPAC name is 2,6-dinitro-N-[(Z)-pentan-2-ylideneamino]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2,6-dinitro-N-[(Z)-pentan-2-ylideneamino]-4-(trifluoromethyl)aniline
PubChem CID9012399
Molecular FormulaC12H13F3N4O4
Molecular Weight334.25 g/mol
Exact Mass334.09
IUPAC Name2,6-dinitro-N-[(Z)-pentan-2-ylideneamino]-4-(trifluoromethyl)aniline
SMILESCCC/C(C)=N\Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13F3N4O4/c1-3-4-7(2)16-17-11-9(18(20)21)5-8(12(13,14)15)6-10(11)19(22)23/h5-6,17H,3-4H2,1-2H3/b16-7-
InChIKeyUICJKBTUVGMJIP-APSNUPSMSA-N
XLogP4.11
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol
CID 4083422
2,6-dinitro-N-propyl-4-(trifluoromethyl)aniline
CID 16379
N-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 6296979
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N-methylbutanamide
CID 4118311
N-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 134828491
2-[(3S)-hexan-3-yl]oxy-1,3-dinitro-5-(trifluoromethyl)benzene
CID 89493073
4-[2,6-dinitro-4-(trifluoromethyl)anilino]butanoate
CID 4738133
2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589159
2,6-dinitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-4-(trifluoromethyl)aniline
CID 4598117
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline
CID 5569
1,5-bis[2,6-dinitro-4-(trifluoromethyl)phenoxy]-2,4-dimethylbenzene
CID 141170569
N-[(4-dimethoxyphosphoryl-4-methylpentan-2-ylidene)amino]-2-nitro-4-(trifluoromethyl)aniline
CID 91970173

Frequently Asked Questions

What is the IUPAC name of 2,6-dinitro-N-[(Z)-pentan-2-ylideneamino]-4-(trifluoromethyl)aniline?
The IUPAC name of 2,6-dinitro-N-[(Z)-pentan-2-ylideneamino]-4-(trifluoromethyl)aniline (CID 9012399) is 2,6-dinitro-N-[(Z)-pentan-2-ylideneamino]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2,6-dinitro-N-[(Z)-pentan-2-ylideneamino]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2,6-dinitro-N-[(Z)-pentan-2-ylideneamino]-4-(trifluoromethyl)aniline is CCC/C(C)=N\Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2,6-dinitro-N-[(Z)-pentan-2-ylideneamino]-4-(trifluoromethyl)aniline?
The InChIKey is UICJKBTUVGMJIP-APSNUPSMSA-N. The full InChI is InChI=1S/C12H13F3N4O4/c1-3-4-7(2)16-17-11-9(18(20)21)5-8(12(13,14)15)6-10(11)19(22)23/h5-6,17H,3-4H2,1-2H3/b16-7-.
What are the key properties of 2,6-dinitro-N-[(Z)-pentan-2-ylideneamino]-4-(trifluoromethyl)aniline?
2,6-dinitro-N-[(Z)-pentan-2-ylideneamino]-4-(trifluoromethyl)aniline has a molecular weight of 334.25 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dinitro-N-[(Z)-pentan-2-ylideneamino]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 9012399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).