2-(5-bromo-2,4-difluoroanilino)-5-nitrobenzonitrile

C13H6BrF2N3O2 — CID 102853889

IUPAC2-(5-bromo-2,4-difluoroanilino)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Nc1cc(Br)c(F)cc1F
InChIInChI=1S/C13H6BrF2N3O2/c14-9-4-13(11(16)5-10(9)15)18-12-2-1-8(19(20)21)3-7(12)6-17/h1-5,18H
InChIKeyXIFITZFWHMFFSH-UHFFFAOYSA-N
MW354.11 g/mol
LogP4.25
Rot. Bonds3

About 2-(5-bromo-2,4-difluoroanilino)-5-nitrobenzonitrile

2-(5-bromo-2,4-difluoroanilino)-5-nitrobenzonitrile (PubChem CID 102853889) has the molecular formula C13H6BrF2N3O2 and a molecular weight of 354.11 g/mol. Its IUPAC name is 2-(5-bromo-2,4-difluoroanilino)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(5-bromo-2,4-difluoroanilino)-5-nitrobenzonitrile
PubChem CID102853889
Molecular FormulaC13H6BrF2N3O2
Molecular Weight354.11 g/mol
Exact Mass352.96
IUPAC Name2-(5-bromo-2,4-difluoroanilino)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Nc1cc(Br)c(F)cc1F
InChIInChI=1S/C13H6BrF2N3O2/c14-9-4-13(11(16)5-10(9)15)18-12-2-1-8(19(20)21)3-7(12)6-17/h1-5,18H
InChIKeyXIFITZFWHMFFSH-UHFFFAOYSA-N
XLogP4.25
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.11
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_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-(4-chloro-2-fluoroanilino)-5-nitrobenzonitrile
CID 115501023
5-nitro-2-(2,3,4-trifluoroanilino)benzonitrile
CID 115500839
2-(4-bromoanilino)-5-nitrobenzonitrile
CID 17221343
2-(2-bromo-5-methylanilino)-5-nitrobenzonitrile
CID 82756888
2-(3-bromo-4-methylanilino)-5-nitrobenzonitrile
CID 115501207
2-(2,4-dimethylanilino)-5-nitrobenzonitrile
CID 9187363
3-N-(5-bromo-2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 102855574
2-[4-(difluoromethoxy)anilino]-5-nitrobenzonitrile
CID 9311738
N-(2-bromo-4-nitrophenyl)-2-fluoro-4-(trifluoromethyl)aniline
CID 142346232
2-(4-bromo-5-fluoro-2-methylanilino)-5-methylbenzonitrile
CID 107927887
2-bromo-N-(2-cyano-4-nitrophenyl)benzamide
CID 60704050
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,5-difluoroaniline
CID 107611194

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,4-difluoroanilino)-5-nitrobenzonitrile?
The IUPAC name of 2-(5-bromo-2,4-difluoroanilino)-5-nitrobenzonitrile (CID 102853889) is 2-(5-bromo-2,4-difluoroanilino)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(5-bromo-2,4-difluoroanilino)-5-nitrobenzonitrile?
The canonical SMILES for 2-(5-bromo-2,4-difluoroanilino)-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1Nc1cc(Br)c(F)cc1F.
What is the InChIKey of 2-(5-bromo-2,4-difluoroanilino)-5-nitrobenzonitrile?
The InChIKey is XIFITZFWHMFFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF2N3O2/c14-9-4-13(11(16)5-10(9)15)18-12-2-1-8(19(20)21)3-7(12)6-17/h1-5,18H.
What are the key properties of 2-(5-bromo-2,4-difluoroanilino)-5-nitrobenzonitrile?
2-(5-bromo-2,4-difluoroanilino)-5-nitrobenzonitrile has a molecular weight of 354.11 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,4-difluoroanilino)-5-nitrobenzonitrile is sourced from PubChem (CID 102853889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).