4-(2,5-difluoro-4-methylanilino)-2-nitrobenzonitrile

C14H9F2N3O2 — CID 103586127

IUPAC4-(2,5-difluoro-4-methylanilino)-2-nitrobenzonitrile
SMILESCc1cc(F)c(Nc2ccc(C#N)c([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C14H9F2N3O2/c1-8-4-12(16)13(6-11(8)15)18-10-3-2-9(7-17)14(5-10)19(20)21/h2-6,18H,1H3
InChIKeySWDILSLCQSBHBI-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.80
Rot. Bonds3

About 4-(2,5-difluoro-4-methylanilino)-2-nitrobenzonitrile

4-(2,5-difluoro-4-methylanilino)-2-nitrobenzonitrile (PubChem CID 103586127) has the molecular formula C14H9F2N3O2 and a molecular weight of 289.24 g/mol. Its IUPAC name is 4-(2,5-difluoro-4-methylanilino)-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-(2,5-difluoro-4-methylanilino)-2-nitrobenzonitrile
PubChem CID103586127
Molecular FormulaC14H9F2N3O2
Molecular Weight289.24 g/mol
Exact Mass289.07
IUPAC Name4-(2,5-difluoro-4-methylanilino)-2-nitrobenzonitrile
SMILESCc1cc(F)c(Nc2ccc(C#N)c([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C14H9F2N3O2/c1-8-4-12(16)13(6-11(8)15)18-10-3-2-9(7-17)14(5-10)19(20)21/h2-6,18H,1H3
InChIKeySWDILSLCQSBHBI-UHFFFAOYSA-N
XLogP3.80
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 53.80
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

5-chloro-2-(4-methyl-3-nitroanilino)benzonitrile
CID 62492719
3-fluoro-4-methyl-N-(2-nitrophenyl)aniline
CID 7779028
4-(hydroxyamino)-2-nitrobenzonitrile
CID 130500631
N-(4-bromo-2-nitrophenyl)-2,5-difluoro-4-methylaniline
CID 103587176
5-(2-fluoroanilino)-2-nitrobenzonitrile
CID 115500875
4-bromo-2-(2,5-difluoro-4-methylanilino)benzonitrile
CID 103586124
2-fluoro-4-methyl-5-nitrobenzonitrile
CID 59089198
4-(4-bromo-3-methoxyanilino)-2-nitrobenzonitrile
CID 82858663
3-chloro-4-(4-methyl-3-nitroanilino)benzonitrile
CID 63089030
5-[(4-methyl-3-pyridinyl)amino]-2-nitrobenzonitrile
CID 115501204
4-methyl-N-(2-methyl-5-nitrophenyl)-3-nitroaniline
CID 170118098
4-(4-bromo-2,5-difluoroanilino)-2-fluorobenzonitrile
CID 107612112

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluoro-4-methylanilino)-2-nitrobenzonitrile?
The IUPAC name of 4-(2,5-difluoro-4-methylanilino)-2-nitrobenzonitrile (CID 103586127) is 4-(2,5-difluoro-4-methylanilino)-2-nitrobenzonitrile.
What is the SMILES notation for 4-(2,5-difluoro-4-methylanilino)-2-nitrobenzonitrile?
The canonical SMILES for 4-(2,5-difluoro-4-methylanilino)-2-nitrobenzonitrile is Cc1cc(F)c(Nc2ccc(C#N)c([N+](=O)[O-])c2)cc1F.
What is the InChIKey of 4-(2,5-difluoro-4-methylanilino)-2-nitrobenzonitrile?
The InChIKey is SWDILSLCQSBHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2N3O2/c1-8-4-12(16)13(6-11(8)15)18-10-3-2-9(7-17)14(5-10)19(20)21/h2-6,18H,1H3.
What are the key properties of 4-(2,5-difluoro-4-methylanilino)-2-nitrobenzonitrile?
4-(2,5-difluoro-4-methylanilino)-2-nitrobenzonitrile has a molecular weight of 289.24 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluoro-4-methylanilino)-2-nitrobenzonitrile is sourced from PubChem (CID 103586127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).