4-fluoro-3-[(2,4,6-tribromoanilino)methyl]benzonitrile

C14H8Br3FN2 — CID 28992070

IUPAC4-fluoro-3-[(2,4,6-tribromoanilino)methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CNc2c(Br)cc(Br)cc2Br)c1
InChIInChI=1S/C14H8Br3FN2/c15-10-4-11(16)14(12(17)5-10)20-7-9-3-8(6-19)1-2-13(9)18/h1-5,20H,7H2
InChIKeyNRIBLFYTCSPPTD-UHFFFAOYSA-N
MW462.94 g/mol
LogP5.60
Rot. Bonds3

About 4-fluoro-3-[(2,4,6-tribromoanilino)methyl]benzonitrile

4-fluoro-3-[(2,4,6-tribromoanilino)methyl]benzonitrile (PubChem CID 28992070) has the molecular formula C14H8Br3FN2 and a molecular weight of 462.94 g/mol. Its IUPAC name is 4-fluoro-3-[(2,4,6-tribromoanilino)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(2,4,6-tribromoanilino)methyl]benzonitrile
PubChem CID28992070
Molecular FormulaC14H8Br3FN2
Molecular Weight462.94 g/mol
Exact Mass459.82
IUPAC Name4-fluoro-3-[(2,4,6-tribromoanilino)methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CNc2c(Br)cc(Br)cc2Br)c1
InChIInChI=1S/C14H8Br3FN2/c15-10-4-11(16)14(12(17)5-10)20-7-9-3-8(6-19)1-2-13(9)18/h1-5,20H,7H2
InChIKeyNRIBLFYTCSPPTD-UHFFFAOYSA-N
XLogP5.60
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.94
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,4,6-tribromo-N-[(5-chloro-2-fluorophenyl)methyl]aniline
CID 114841513
4-[(2,6-dibromo-4-methylanilino)methyl]-3-fluorobenzonitrile
CID 28991488
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile
CID 62331907
3-[(5-bromo-2-chloroanilino)methyl]-4-fluorobenzonitrile
CID 62914878
3-[(5-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
CID 43806136
3-[(4-bromo-3,5-dimethylanilino)methyl]-4-fluorobenzonitrile
CID 107573641
3-[(2,4,6-tribromoanilino)methyl]benzonitrile
CID 28991857
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 43438478
4-fluoro-3-[(3-methylanilino)methyl]benzonitrile
CID 28564272
2,4,6-tribromo-N-[(2,4-difluorophenyl)methyl]aniline
CID 28991921
2-[(5-cyano-2-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 43580666
3-[(3,4-dichloroanilino)methyl]-4-fluorobenzonitrile
CID 28577948

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2,4,6-tribromoanilino)methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(2,4,6-tribromoanilino)methyl]benzonitrile (CID 28992070) is 4-fluoro-3-[(2,4,6-tribromoanilino)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(2,4,6-tribromoanilino)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(2,4,6-tribromoanilino)methyl]benzonitrile is N#Cc1ccc(F)c(CNc2c(Br)cc(Br)cc2Br)c1.
What is the InChIKey of 4-fluoro-3-[(2,4,6-tribromoanilino)methyl]benzonitrile?
The InChIKey is NRIBLFYTCSPPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Br3FN2/c15-10-4-11(16)14(12(17)5-10)20-7-9-3-8(6-19)1-2-13(9)18/h1-5,20H,7H2.
What are the key properties of 4-fluoro-3-[(2,4,6-tribromoanilino)methyl]benzonitrile?
4-fluoro-3-[(2,4,6-tribromoanilino)methyl]benzonitrile has a molecular weight of 462.94 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2,4,6-tribromoanilino)methyl]benzonitrile is sourced from PubChem (CID 28992070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).