4-(4-bromo-2-methylanilino)-3,5-difluorobenzonitrile

C14H9BrF2N2 — CID 81283533

IUPAC4-(4-bromo-2-methylanilino)-3,5-difluorobenzonitrile
SMILESCc1cc(Br)ccc1Nc1c(F)cc(C#N)cc1F
InChIInChI=1S/C14H9BrF2N2/c1-8-4-10(15)2-3-13(8)19-14-11(16)5-9(7-18)6-12(14)17/h2-6,19H,1H3
InChIKeyGCSGLCUAFPISMR-UHFFFAOYSA-N
MW323.14 g/mol
LogP4.65
Rot. Bonds2

About 4-(4-bromo-2-methylanilino)-3,5-difluorobenzonitrile

4-(4-bromo-2-methylanilino)-3,5-difluorobenzonitrile (PubChem CID 81283533) has the molecular formula C14H9BrF2N2 and a molecular weight of 323.14 g/mol. Its IUPAC name is 4-(4-bromo-2-methylanilino)-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(4-bromo-2-methylanilino)-3,5-difluorobenzonitrile
PubChem CID81283533
Molecular FormulaC14H9BrF2N2
Molecular Weight323.14 g/mol
Exact Mass321.99
IUPAC Name4-(4-bromo-2-methylanilino)-3,5-difluorobenzonitrile
SMILESCc1cc(Br)ccc1Nc1c(F)cc(C#N)cc1F
InChIInChI=1S/C14H9BrF2N2/c1-8-4-10(15)2-3-13(8)19-14-11(16)5-9(7-18)6-12(14)17/h2-6,19H,1H3
InChIKeyGCSGLCUAFPISMR-UHFFFAOYSA-N
XLogP4.65
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-difluoro-4-(2-methylanilino)benzonitrile
CID 81283901
4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzonitrile
CID 81283463
4-(4-bromo-3,5-dimethylanilino)-3,5-difluorobenzonitrile
CID 107574588
3,5-difluoro-4-(2,3,4-trifluoroanilino)benzonitrile
CID 81283820
4-(2,6-dimethylanilino)-3,5-difluorobenzonitrile
CID 81283252
6-(4-bromo-2-methylanilino)pyridine-3-carbonitrile
CID 24697637
2-N-(4-bromo-2-methylphenyl)-3,4-difluorobenzene-1,2-diamine
CID 62533328
1-N-(5-bromo-2-methylphenyl)-2,6-difluorobenzene-1,4-diamine
CID 54902992
4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile
CID 81292749
4-[(4-bromo-2-fluoroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037497
2-(4-bromo-2,6-dimethylanilino)-5-fluorobenzonitrile
CID 65468036
4-(5-bromo-2-chloroanilino)-3-fluorobenzonitrile
CID 63511832

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methylanilino)-3,5-difluorobenzonitrile?
The IUPAC name of 4-(4-bromo-2-methylanilino)-3,5-difluorobenzonitrile (CID 81283533) is 4-(4-bromo-2-methylanilino)-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-(4-bromo-2-methylanilino)-3,5-difluorobenzonitrile?
The canonical SMILES for 4-(4-bromo-2-methylanilino)-3,5-difluorobenzonitrile is Cc1cc(Br)ccc1Nc1c(F)cc(C#N)cc1F.
What is the InChIKey of 4-(4-bromo-2-methylanilino)-3,5-difluorobenzonitrile?
The InChIKey is GCSGLCUAFPISMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2/c1-8-4-10(15)2-3-13(8)19-14-11(16)5-9(7-18)6-12(14)17/h2-6,19H,1H3.
What are the key properties of 4-(4-bromo-2-methylanilino)-3,5-difluorobenzonitrile?
4-(4-bromo-2-methylanilino)-3,5-difluorobenzonitrile has a molecular weight of 323.14 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methylanilino)-3,5-difluorobenzonitrile is sourced from PubChem (CID 81283533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).