4-[(2-bromo-5-methylanilino)methyl]-3,5-difluorobenzonitrile

C15H11BrF2N2 — CID 107038807

IUPAC4-[(2-bromo-5-methylanilino)methyl]-3,5-difluorobenzonitrile
SMILESCc1ccc(Br)c(NCc2c(F)cc(C#N)cc2F)c1
InChIInChI=1S/C15H11BrF2N2/c1-9-2-3-12(16)15(4-9)20-8-11-13(17)5-10(7-19)6-14(11)18/h2-6,20H,8H2,1H3
InChIKeyRYSOXCXYYPBCCZ-UHFFFAOYSA-N
MW337.17 g/mol
LogP4.52
Rot. Bonds3

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

4-[(2-bromo-5-methylanilino)methyl]-3,5-difluorobenzonitrile (PubChem CID 107038807) has the molecular formula C15H11BrF2N2 and a molecular weight of 337.17 g/mol. Its IUPAC name is 4-[(2-bromo-5-methylanilino)methyl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(2-bromo-5-methylanilino)methyl]-3,5-difluorobenzonitrile
PubChem CID107038807
Molecular FormulaC15H11BrF2N2
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name4-[(2-bromo-5-methylanilino)methyl]-3,5-difluorobenzonitrile
SMILESCc1ccc(Br)c(NCc2c(F)cc(C#N)cc2F)c1
InChIInChI=1S/C15H11BrF2N2/c1-9-2-3-12(16)15(4-9)20-8-11-13(17)5-10(7-19)6-14(11)18/h2-6,20H,8H2,1H3
InChIKeyRYSOXCXYYPBCCZ-UHFFFAOYSA-N
XLogP4.52
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,6-dibromo-4-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107037762
4-[(4-bromo-3-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107037499
2-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylaniline
CID 106263661
4-[(4-bromo-2-fluoroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037497
4-[(2,5-difluoro-4-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107039079
4-[(4-bromo-2-chloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037788
2-bromo-5-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 82761852
3,5-difluoro-4-[(2-methylsulfanylanilino)methyl]benzonitrile
CID 107037876
3-[(2-bromo-5-methylanilino)methyl]-4-methoxybenzonitrile
CID 82713778
2-[(2-bromo-5-methylanilino)methyl]benzonitrile
CID 103865844
3,5-difluoro-4-[(4-methoxy-2-methylanilino)methyl]benzonitrile
CID 107038342
4-[(2,5-dichloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037451

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-methylanilino)methyl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[(2-bromo-5-methylanilino)methyl]-3,5-difluorobenzonitrile (CID 107038807) is 4-[(2-bromo-5-methylanilino)methyl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[(2-bromo-5-methylanilino)methyl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[(2-bromo-5-methylanilino)methyl]-3,5-difluorobenzonitrile is Cc1ccc(Br)c(NCc2c(F)cc(C#N)cc2F)c1.
What is the InChIKey of 4-[(2-bromo-5-methylanilino)methyl]-3,5-difluorobenzonitrile?
The InChIKey is RYSOXCXYYPBCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N2/c1-9-2-3-12(16)15(4-9)20-8-11-13(17)5-10(7-19)6-14(11)18/h2-6,20H,8H2,1H3.
What are the key properties of 4-[(2-bromo-5-methylanilino)methyl]-3,5-difluorobenzonitrile?
4-[(2-bromo-5-methylanilino)methyl]-3,5-difluorobenzonitrile has a molecular weight of 337.17 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-methylanilino)methyl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 107038807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).