5-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorobenzonitrile

C14H8BrF3N2 — CID 102847184

IUPAC5-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CNc2cc(Br)c(F)cc2F)ccc1F
InChIInChI=1S/C14H8BrF3N2/c15-10-4-14(13(18)5-12(10)17)20-7-8-1-2-11(16)9(3-8)6-19/h1-5,20H,7H2
InChIKeyRGMUKUVTEKCDNT-UHFFFAOYSA-N
MW341.13 g/mol
LogP4.35
Rot. Bonds3

About 5-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorobenzonitrile

5-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorobenzonitrile (PubChem CID 102847184) has the molecular formula C14H8BrF3N2 and a molecular weight of 341.13 g/mol. Its IUPAC name is 5-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorobenzonitrile
PubChem CID102847184
Molecular FormulaC14H8BrF3N2
Molecular Weight341.13 g/mol
Exact Mass339.98
IUPAC Name5-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CNc2cc(Br)c(F)cc2F)ccc1F
InChIInChI=1S/C14H8BrF3N2/c15-10-4-14(13(18)5-12(10)17)20-7-8-1-2-11(16)9(3-8)6-19/h1-5,20H,7H2
InChIKeyRGMUKUVTEKCDNT-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[(2-bromoanilino)methyl]-2-fluorobenzonitrile
CID 103756645
5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 103843095
5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline
CID 102852740
5-[(2-bromo-5-chloro-4-methylanilino)methyl]-2-fluorobenzonitrile
CID 107880431
4-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorophenol
CID 107686072
5-[(3-bromo-4-methylanilino)methyl]-2-fluorobenzonitrile
CID 103756678
5-bromo-2,4-difluoro-N-(1H-indol-5-ylmethyl)aniline
CID 102912272
5-bromo-2,4-difluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 102853055
4-[(5-bromo-2,4-difluoroanilino)methyl]-3-fluorobenzonitrile
CID 102847201
3-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile
CID 43722823
4-[(3-bromo-4-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788476
2-[(3-cyano-4-fluorophenyl)methylamino]-6-methylbenzonitrile
CID 107880704

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorobenzonitrile (CID 102847184) is 5-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorobenzonitrile is N#Cc1cc(CNc2cc(Br)c(F)cc2F)ccc1F.
What is the InChIKey of 5-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorobenzonitrile?
The InChIKey is RGMUKUVTEKCDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF3N2/c15-10-4-14(13(18)5-12(10)17)20-7-8-1-2-11(16)9(3-8)6-19/h1-5,20H,7H2.
What are the key properties of 5-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorobenzonitrile?
5-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorobenzonitrile 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 5-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 102847184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).