N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(trifluoromethyl)aniline

C16H12F3N3O2 — CID 6892921

IUPACN-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1ccccc1/C=C/C=N/Nc1ccccc1C(F)(F)F
InChIInChI=1S/C16H12F3N3O2/c17-16(18,19)13-8-2-3-9-14(13)21-20-11-5-7-12-6-1-4-10-15(12)22(23)24/h1-11,21H/b7-5+,20-11+
InChIKeyFICPOMRDWDHGEC-YVUBOPQPSA-N
MW335.29 g/mol
LogP4.72
Rot. Bonds5

About N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(trifluoromethyl)aniline

N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(trifluoromethyl)aniline (PubChem CID 6892921) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(trifluoromethyl)aniline
PubChem CID6892921
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC NameN-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1ccccc1/C=C/C=N/Nc1ccccc1C(F)(F)F
InChIInChI=1S/C16H12F3N3O2/c17-16(18,19)13-8-2-3-9-14(13)21-20-11-5-7-12-6-1-4-10-15(12)22(23)24/h1-11,21H/b7-5+,20-11+
InChIKeyFICPOMRDWDHGEC-YVUBOPQPSA-N
XLogP4.72
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 54.72
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

2,3,4,5,6-pentafluoro-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]aniline
CID 9466475
N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-5-(trifluoromethyl)pyridin-2-amine
CID 7933225
3-chloro-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-5-(trifluoromethyl)pyridin-2-amine
CID 6902838
3-(2-nitrophenyl)-N-[3-(2-nitrophenyl)prop-2-enylideneamino]prop-2-en-1-imine
CID 4665830
2-nitro-N-[(E)-[(2Z)-2-[(2-nitrophenyl)hydrazinylidene]ethylidene]amino]aniline
CID 27137964
2-nitro-4-[(E)-[[2-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135622227
3,5-dichloro-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]pyridin-2-amine
CID 6892976
2-nitro-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 5165965
1-(2,3-dimethylphenyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea
CID 6797295
4-nitro-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzenesulfonamide
CID 5385147
N-[(Z)-benzylideneamino]-2-(trifluoromethyl)aniline
CID 6305730
N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]pentanamide
CID 92534356

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(trifluoromethyl)aniline?
The IUPAC name of N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(trifluoromethyl)aniline (CID 6892921) is N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(trifluoromethyl)aniline?
The canonical SMILES for N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(trifluoromethyl)aniline is O=[N+]([O-])c1ccccc1/C=C/C=N/Nc1ccccc1C(F)(F)F.
What is the InChIKey of N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(trifluoromethyl)aniline?
The InChIKey is FICPOMRDWDHGEC-YVUBOPQPSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c17-16(18,19)13-8-2-3-9-14(13)21-20-11-5-7-12-6-1-4-10-15(12)22(23)24/h1-11,21H/b7-5+,20-11+.
What are the key properties of N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(trifluoromethyl)aniline?
N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(trifluoromethyl)aniline has a molecular weight of 335.29 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 6892921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).