N-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline

C10H3F9N4O4 — CID 3070772

IUPACN-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NN=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H3F9N4O4/c11-8(12,13)3-1-4(22(24)25)6(5(2-3)23(26)27)20-21-7(9(14,15)16)10(17,18)19/h1-2,20H
InChIKeyKFKVMKWTLGWUDA-UHFFFAOYSA-N
MW414.14 g/mol
LogP4.41
Rot. Bonds4

About N-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline

N-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline (PubChem CID 3070772) has the molecular formula C10H3F9N4O4 and a molecular weight of 414.14 g/mol. Its IUPAC name is N-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline
PubChem CID3070772
Molecular FormulaC10H3F9N4O4
Molecular Weight414.14 g/mol
Exact Mass414.00
IUPAC NameN-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NN=C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H3F9N4O4/c11-8(12,13)3-1-4(22(24)25)6(5(2-3)23(26)27)20-21-7(9(14,15)16)10(17,18)19/h1-2,20H
InChIKeyKFKVMKWTLGWUDA-UHFFFAOYSA-N
XLogP4.41
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.14
LogP ≤ 54.41
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

2,6-Dinitro-4-(trifluoromethyl)aniline
CID 9936
1,2-Benzenediamine, 3-nitro-5-(trifluoromethyl)-
CID 5066063
Propanedinitrile, ((4-methyl-2-nitrophenyl)hydrazono)-
CID 116660
2-Propanone, hexafluoro-, 2-(2,4-dinitrophenyl)hydrazone
CID 3035262
1-[2,6-Dinitro-4-(trifluoromethyl)phenyl]hydrazine
CID 3755830
N-(4-methylpent-3-en-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 2803906
N-[(4-methylcyclohexylidene)amino]-2-nitro-4-(trifluoromethyl)aniline
CID 4540398
N-(cyclohexylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 310267
N-(cyclopentylideneamino)-2-nitro-4-(trifluoromethyl)aniline
CID 4609609
N-[(E)-1-cyclopropylethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 9640848
N-[(E)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 9659925
(5-Methyl-2-nitrophenyl)carbonohydrazonoyl dicyanide
CID 3049409

Frequently Asked Questions

What is the IUPAC name of N-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline (CID 3070772) is N-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NN=C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline?
The InChIKey is KFKVMKWTLGWUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3F9N4O4/c11-8(12,13)3-1-4(22(24)25)6(5(2-3)23(26)27)20-21-7(9(14,15)16)10(17,18)19/h1-2,20H.
What are the key properties of N-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline?
N-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline has a molecular weight of 414.14 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1,1,3,3,3-hexafluoropropan-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 3070772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).