2-(benzylideneamino)-6-nitro-4-(trifluoromethyl)aniline

C14H10F3N3O2 — CID 10870577

IUPAC2-(benzylideneamino)-6-nitro-4-(trifluoromethyl)aniline
SMILESNc1c(/N=C/c2ccccc2)cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10F3N3O2/c15-14(16,17)10-6-11(13(18)12(7-10)20(21)22)19-8-9-4-2-1-3-5-9/h1-8H,18H2/b19-8+
InChIKeyYJWYGPLRJLZGEK-UFWORHAWSA-N
MW309.25 g/mol
LogP3.95
Rot. Bonds3

About 2-(benzylideneamino)-6-nitro-4-(trifluoromethyl)aniline

2-(benzylideneamino)-6-nitro-4-(trifluoromethyl)aniline (PubChem CID 10870577) has the molecular formula C14H10F3N3O2 and a molecular weight of 309.25 g/mol. Its IUPAC name is 2-(benzylideneamino)-6-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(benzylideneamino)-6-nitro-4-(trifluoromethyl)aniline
PubChem CID10870577
Molecular FormulaC14H10F3N3O2
Molecular Weight309.25 g/mol
Exact Mass309.07
IUPAC Name2-(benzylideneamino)-6-nitro-4-(trifluoromethyl)aniline
SMILESNc1c(/N=C/c2ccccc2)cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10F3N3O2/c15-14(16,17)10-6-11(13(18)12(7-10)20(21)22)19-8-9-4-2-1-3-5-9/h1-8H,18H2/b19-8+
InChIKeyYJWYGPLRJLZGEK-UFWORHAWSA-N
XLogP3.95
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-1-[(E)-2-phenylethenyl]-4-(trifluoromethyl)benzene
CID 171364975
N-(2,3-dimethyl-4-nitrophenyl)-1-phenylmethanimine
CID 67942352
1-phenyl-N-[2-(trifluoromethyl)phenyl]methanimine
CID 15195578
1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-phenoxyphenyl)methanimine
CID 126217266
2-amino-3-nitro-5-(trifluoromethyl)benzenesulfonic acid
CID 154163490
(E)-N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 6141173
N-(2,4-dibromo-6-nitrophenyl)-1-phenylmethanimine
CID 11773531
N-[2-[(3-nitrophenyl)methylideneamino]phenyl]-4-(trifluoromethyl)benzamide
CID 1258855
N-[2-amino-6-nitro-4-(trifluoromethyl)phenyl]benzamide
CID 154292912
[2-nitro-4-(trifluoromethyl)phenyl]imino-triphenyl-λ5-phosphane
CID 4120894
N-(2-chloro-4-nitrophenyl)-1-phenylmethanimine
CID 95564004
2-nitro-N-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]-4-(trifluoromethyl)aniline
CID 6241015

Frequently Asked Questions

What is the IUPAC name of 2-(benzylideneamino)-6-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of 2-(benzylideneamino)-6-nitro-4-(trifluoromethyl)aniline (CID 10870577) is 2-(benzylideneamino)-6-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(benzylideneamino)-6-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-(benzylideneamino)-6-nitro-4-(trifluoromethyl)aniline is Nc1c(/N=C/c2ccccc2)cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-(benzylideneamino)-6-nitro-4-(trifluoromethyl)aniline?
The InChIKey is YJWYGPLRJLZGEK-UFWORHAWSA-N. The full InChI is InChI=1S/C14H10F3N3O2/c15-14(16,17)10-6-11(13(18)12(7-10)20(21)22)19-8-9-4-2-1-3-5-9/h1-8H,18H2/b19-8+.
What are the key properties of 2-(benzylideneamino)-6-nitro-4-(trifluoromethyl)aniline?
2-(benzylideneamino)-6-nitro-4-(trifluoromethyl)aniline has a molecular weight of 309.25 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylideneamino)-6-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 10870577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).