2-(3-bromo-4-methylphenyl)-2-(4-fluoroanilino)acetonitrile

C15H12BrFN2 — CID 105401756

IUPAC2-(3-bromo-4-methylphenyl)-2-(4-fluoroanilino)acetonitrile
SMILESCc1ccc(C(C#N)Nc2ccc(F)cc2)cc1Br
InChIInChI=1S/C15H12BrFN2/c1-10-2-3-11(8-14(10)16)15(9-18)19-13-6-4-12(17)5-7-13/h2-8,15,19H,1H3
InChIKeyPOYVSTURZNKAIJ-UHFFFAOYSA-N
MW319.18 g/mol
LogP4.57
Rot. Bonds3

About 2-(3-bromo-4-methylphenyl)-2-(4-fluoroanilino)acetonitrile

2-(3-bromo-4-methylphenyl)-2-(4-fluoroanilino)acetonitrile (PubChem CID 105401756) has the molecular formula C15H12BrFN2 and a molecular weight of 319.18 g/mol. Its IUPAC name is 2-(3-bromo-4-methylphenyl)-2-(4-fluoroanilino)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-4-methylphenyl)-2-(4-fluoroanilino)acetonitrile
PubChem CID105401756
Molecular FormulaC15H12BrFN2
Molecular Weight319.18 g/mol
Exact Mass318.02
IUPAC Name2-(3-bromo-4-methylphenyl)-2-(4-fluoroanilino)acetonitrile
SMILESCc1ccc(C(C#N)Nc2ccc(F)cc2)cc1Br
InChIInChI=1S/C15H12BrFN2/c1-10-2-3-11(8-14(10)16)15(9-18)19-13-6-4-12(17)5-7-13/h2-8,15,19H,1H3
InChIKeyPOYVSTURZNKAIJ-UHFFFAOYSA-N
XLogP4.57
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromoanilino)-2-(4-fluorophenyl)acetonitrile
CID 54886157
2-(3,4-difluorophenyl)-2-(4-fluoroanilino)acetonitrile
CID 54886674
2-(4-chloroanilino)-2-(4-fluoro-3-methylphenyl)acetonitrile
CID 62121850
2-(4-bromo-3-methylphenyl)-2-(4-chloroanilino)acetonitrile
CID 66480567
2-(3,4-dimethylphenyl)-2-(4-methylanilino)acetonitrile
CID 54886362
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-fluoroanilino)acetonitrile
CID 60987649
2-(3-bromo-4-chloroanilino)-2-(3-chloro-4-methylphenyl)acetonitrile
CID 106817643
2-(4-ethylphenyl)-2-(4-fluoroanilino)acetonitrile
CID 54886631
2-(4-fluoroanilino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile
CID 60986867
2-(3-fluoro-4-methylphenyl)-2-(3-methylanilino)acetonitrile
CID 63648282
2-(3-bromo-4-fluorophenyl)-2-(3-fluoroanilino)acetonitrile
CID 54886516
2-(4-fluoroanilino)-2-(3-methylthiophen-2-yl)acetonitrile
CID 61348317

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylphenyl)-2-(4-fluoroanilino)acetonitrile?
The IUPAC name of 2-(3-bromo-4-methylphenyl)-2-(4-fluoroanilino)acetonitrile (CID 105401756) is 2-(3-bromo-4-methylphenyl)-2-(4-fluoroanilino)acetonitrile.
What is the SMILES notation for 2-(3-bromo-4-methylphenyl)-2-(4-fluoroanilino)acetonitrile?
The canonical SMILES for 2-(3-bromo-4-methylphenyl)-2-(4-fluoroanilino)acetonitrile is Cc1ccc(C(C#N)Nc2ccc(F)cc2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methylphenyl)-2-(4-fluoroanilino)acetonitrile?
The InChIKey is POYVSTURZNKAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2/c1-10-2-3-11(8-14(10)16)15(9-18)19-13-6-4-12(17)5-7-13/h2-8,15,19H,1H3.
What are the key properties of 2-(3-bromo-4-methylphenyl)-2-(4-fluoroanilino)acetonitrile?
2-(3-bromo-4-methylphenyl)-2-(4-fluoroanilino)acetonitrile has a molecular weight of 319.18 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylphenyl)-2-(4-fluoroanilino)acetonitrile is sourced from PubChem (CID 105401756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).