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

C14H8BrF3N2 — CID 107037497

IUPAC4-[(4-bromo-2-fluoroanilino)methyl]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(CNc2ccc(Br)cc2F)c(F)c1
InChIInChI=1S/C14H8BrF3N2/c15-9-1-2-14(13(18)5-9)20-7-10-11(16)3-8(6-19)4-12(10)17/h1-5,20H,7H2
InChIKeyGTNYWUXGNDZAQK-UHFFFAOYSA-N
MW341.13 g/mol
LogP4.35
Rot. Bonds3

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

4-[(4-bromo-2-fluoroanilino)methyl]-3,5-difluorobenzonitrile (PubChem CID 107037497) has the molecular formula C14H8BrF3N2 and a molecular weight of 341.13 g/mol. Its IUPAC name is 4-[(4-bromo-2-fluoroanilino)methyl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(4-bromo-2-fluoroanilino)methyl]-3,5-difluorobenzonitrile
PubChem CID107037497
Molecular FormulaC14H8BrF3N2
Molecular Weight341.13 g/mol
Exact Mass339.98
IUPAC Name4-[(4-bromo-2-fluoroanilino)methyl]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(CNc2ccc(Br)cc2F)c(F)c1
InChIInChI=1S/C14H8BrF3N2/c15-9-1-2-14(13(18)5-9)20-7-10-11(16)3-8(6-19)4-12(10)17/h1-5,20H,7H2
InChIKeyGTNYWUXGNDZAQK-UHFFFAOYSA-N
XLogP4.35
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.13
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-bromo-2-chloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037788
4-[(2-bromo-5-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107038807
4-[(2,6-dimethylphenyl)methylamino]-3-fluorobenzonitrile
CID 81333601
4-[(2,5-difluoro-4-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107039079
4-[(2,5-dichloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037451
3,5-difluoro-4-[(2-methylsulfanylanilino)methyl]benzonitrile
CID 107037876
4-[(4-bromo-2-nitrophenyl)methylamino]-3-fluorobenzonitrile
CID 114381443
3-[(4-bromo-2-fluoroanilino)methyl]-2-fluorobenzonitrile
CID 103913692
3,5-difluoro-4-[(4-methoxy-2-methylanilino)methyl]benzonitrile
CID 107038342
4-[(4-chloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037544
4-[(2,6-dibromo-4-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107037762
4-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202495

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-fluoroanilino)methyl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[(4-bromo-2-fluoroanilino)methyl]-3,5-difluorobenzonitrile (CID 107037497) is 4-[(4-bromo-2-fluoroanilino)methyl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[(4-bromo-2-fluoroanilino)methyl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[(4-bromo-2-fluoroanilino)methyl]-3,5-difluorobenzonitrile is N#Cc1cc(F)c(CNc2ccc(Br)cc2F)c(F)c1.
What is the InChIKey of 4-[(4-bromo-2-fluoroanilino)methyl]-3,5-difluorobenzonitrile?
The InChIKey is GTNYWUXGNDZAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF3N2/c15-9-1-2-14(13(18)5-9)20-7-10-11(16)3-8(6-19)4-12(10)17/h1-5,20H,7H2.
What are the key properties of 4-[(4-bromo-2-fluoroanilino)methyl]-3,5-difluorobenzonitrile?
4-[(4-bromo-2-fluoroanilino)methyl]-3,5-difluorobenzonitrile has a molecular weight of 341.13 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-fluoroanilino)methyl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 107037497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).