2-(4,5-difluoro-2-nitroanilino)-5-(trifluoromethyl)benzonitrile

C14H6F5N3O2 — CID 58625964

IUPAC2-(4,5-difluoro-2-nitroanilino)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Nc1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H6F5N3O2/c15-9-4-12(13(22(23)24)5-10(9)16)21-11-2-1-8(14(17,18)19)3-7(11)6-20/h1-5,21H
InChIKeyMUQLKSRGWCTFTJ-UHFFFAOYSA-N
MW343.21 g/mol
LogP4.51
Rot. Bonds3

About 2-(4,5-difluoro-2-nitroanilino)-5-(trifluoromethyl)benzonitrile

2-(4,5-difluoro-2-nitroanilino)-5-(trifluoromethyl)benzonitrile (PubChem CID 58625964) has the molecular formula C14H6F5N3O2 and a molecular weight of 343.21 g/mol. Its IUPAC name is 2-(4,5-difluoro-2-nitroanilino)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(4,5-difluoro-2-nitroanilino)-5-(trifluoromethyl)benzonitrile
PubChem CID58625964
Molecular FormulaC14H6F5N3O2
Molecular Weight343.21 g/mol
Exact Mass343.04
IUPAC Name2-(4,5-difluoro-2-nitroanilino)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Nc1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H6F5N3O2/c15-9-4-12(13(22(23)24)5-10(9)16)21-11-2-1-8(14(17,18)19)3-7(11)6-20/h1-5,21H
InChIKeyMUQLKSRGWCTFTJ-UHFFFAOYSA-N
XLogP4.51
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-2-fluoroanilino)-5-(trifluoromethyl)benzonitrile
CID 43555845
2-(4-bromo-3-fluoroanilino)-5-(trifluoromethyl)benzonitrile
CID 65436552
2-(2,5-dimethylanilino)-5-(trifluoromethyl)benzonitrile
CID 43153539
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3090532
2-(2-amino-4-methylanilino)-5-(trifluoromethyl)benzonitrile
CID 115910953
2-(4-amino-2-iodoanilino)-5-(trifluoromethyl)benzonitrile
CID 115910956
N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 67798826
2-(2,6-dichloroanilino)-5-(trifluoromethyl)benzonitrile
CID 65467469
2-(2,6-dimethylanilino)-5-(trifluoromethyl)benzonitrile
CID 43331086
2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 71380493
5-nitro-2-(2,3,4-trifluoroanilino)benzonitrile
CID 115500839

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-difluoro-2-nitroanilino)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(4,5-difluoro-2-nitroanilino)-5-(trifluoromethyl)benzonitrile (CID 58625964) is 2-(4,5-difluoro-2-nitroanilino)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(4,5-difluoro-2-nitroanilino)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(4,5-difluoro-2-nitroanilino)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1Nc1cc(F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4,5-difluoro-2-nitroanilino)-5-(trifluoromethyl)benzonitrile?
The InChIKey is MUQLKSRGWCTFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F5N3O2/c15-9-4-12(13(22(23)24)5-10(9)16)21-11-2-1-8(14(17,18)19)3-7(11)6-20/h1-5,21H.
What are the key properties of 2-(4,5-difluoro-2-nitroanilino)-5-(trifluoromethyl)benzonitrile?
2-(4,5-difluoro-2-nitroanilino)-5-(trifluoromethyl)benzonitrile has a molecular weight of 343.21 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-difluoro-2-nitroanilino)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 58625964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).