4-bromo-2-(2,5-difluoro-4-methylanilino)benzonitrile

C14H9BrF2N2 — CID 103586124

IUPAC4-bromo-2-(2,5-difluoro-4-methylanilino)benzonitrile
SMILESCc1cc(F)c(Nc2cc(Br)ccc2C#N)cc1F
InChIInChI=1S/C14H9BrF2N2/c1-8-4-12(17)14(6-11(8)16)19-13-5-10(15)3-2-9(13)7-18/h2-6,19H,1H3
InChIKeyCFWIWTIGMZGMQN-UHFFFAOYSA-N
MW323.14 g/mol
LogP4.65
Rot. Bonds2

About 4-bromo-2-(2,5-difluoro-4-methylanilino)benzonitrile

4-bromo-2-(2,5-difluoro-4-methylanilino)benzonitrile (PubChem CID 103586124) has the molecular formula C14H9BrF2N2 and a molecular weight of 323.14 g/mol. Its IUPAC name is 4-bromo-2-(2,5-difluoro-4-methylanilino)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(2,5-difluoro-4-methylanilino)benzonitrile
PubChem CID103586124
Molecular FormulaC14H9BrF2N2
Molecular Weight323.14 g/mol
Exact Mass321.99
IUPAC Name4-bromo-2-(2,5-difluoro-4-methylanilino)benzonitrile
SMILESCc1cc(F)c(Nc2cc(Br)ccc2C#N)cc1F
InChIInChI=1S/C14H9BrF2N2/c1-8-4-12(17)14(6-11(8)16)19-13-5-10(15)3-2-9(13)7-18/h2-6,19H,1H3
InChIKeyCFWIWTIGMZGMQN-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

4-bromo-2-(4-bromo-5-fluoro-2-methylanilino)benzonitrile
CID 114902260
2-(4-bromo-2,5-difluoroanilino)-4-methylbenzonitrile
CID 107612099
2-(4-amino-2-fluoro-5-methoxyanilino)-4-bromobenzonitrile
CID 107797175
4-bromo-2-(4-chloroanilino)benzonitrile
CID 114901338
2-(5-bromo-2-cyanoanilino)-3-methylbenzonitrile
CID 107798558
N-(4-bromo-2-nitrophenyl)-2,5-difluoro-4-methylaniline
CID 103587176
4-bromo-2-(2-bromo-4,6-difluoroanilino)benzonitrile
CID 114901411
4-bromo-2-(methylamino)benzonitrile
CID 24903089
2-bromo-4-(4-bromo-2-fluoroanilino)-3-fluorobenzonitrile
CID 107533046
4-bromo-2-(3-chloro-2-fluoroanilino)benzonitrile
CID 114901396
4-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile
CID 114901444
4-bromo-2-[4-(dimethylamino)anilino]benzonitrile
CID 114901483

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2,5-difluoro-4-methylanilino)benzonitrile?
The IUPAC name of 4-bromo-2-(2,5-difluoro-4-methylanilino)benzonitrile (CID 103586124) is 4-bromo-2-(2,5-difluoro-4-methylanilino)benzonitrile.
What is the SMILES notation for 4-bromo-2-(2,5-difluoro-4-methylanilino)benzonitrile?
The canonical SMILES for 4-bromo-2-(2,5-difluoro-4-methylanilino)benzonitrile is Cc1cc(F)c(Nc2cc(Br)ccc2C#N)cc1F.
What is the InChIKey of 4-bromo-2-(2,5-difluoro-4-methylanilino)benzonitrile?
The InChIKey is CFWIWTIGMZGMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2/c1-8-4-12(17)14(6-11(8)16)19-13-5-10(15)3-2-9(13)7-18/h2-6,19H,1H3.
What are the key properties of 4-bromo-2-(2,5-difluoro-4-methylanilino)benzonitrile?
4-bromo-2-(2,5-difluoro-4-methylanilino)benzonitrile 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-bromo-2-(2,5-difluoro-4-methylanilino)benzonitrile is sourced from PubChem (CID 103586124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).