3-[(2,4-dibromoanilino)methyl]-2-fluorobenzonitrile

C14H9Br2FN2 — CID 107114487

IUPAC3-[(2,4-dibromoanilino)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CNc2ccc(Br)cc2Br)c1F
InChIInChI=1S/C14H9Br2FN2/c15-11-4-5-13(12(16)6-11)19-8-10-3-1-2-9(7-18)14(10)17/h1-6,19H,8H2
InChIKeyLSJRMIOIUPIGHK-UHFFFAOYSA-N
MW384.05 g/mol
LogP4.83
Rot. Bonds3

About 3-[(2,4-dibromoanilino)methyl]-2-fluorobenzonitrile

3-[(2,4-dibromoanilino)methyl]-2-fluorobenzonitrile (PubChem CID 107114487) has the molecular formula C14H9Br2FN2 and a molecular weight of 384.05 g/mol. Its IUPAC name is 3-[(2,4-dibromoanilino)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2,4-dibromoanilino)methyl]-2-fluorobenzonitrile
PubChem CID107114487
Molecular FormulaC14H9Br2FN2
Molecular Weight384.05 g/mol
Exact Mass381.91
IUPAC Name3-[(2,4-dibromoanilino)methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CNc2ccc(Br)cc2Br)c1F
InChIInChI=1S/C14H9Br2FN2/c15-11-4-5-13(12(16)6-11)19-8-10-3-1-2-9(7-18)14(10)17/h1-6,19H,8H2
InChIKeyLSJRMIOIUPIGHK-UHFFFAOYSA-N
XLogP4.83
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.05
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-bromo-4-fluoroanilino)methyl]-2-fluorobenzonitrile
CID 107114384
3-[(4-bromo-2-fluoroanilino)methyl]-2-fluorobenzonitrile
CID 103913692
3-[(2-cyano-3-fluoroanilino)methyl]-2-fluorobenzonitrile
CID 107114421
3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile
CID 107114552
2,4-dibromo-N-[(5-bromo-2-fluorophenyl)methyl]aniline
CID 43683047
5-bromo-2-[(2-bromo-5-fluorophenyl)methylamino]benzonitrile
CID 82707599
4-bromo-N-[(2,3-difluorophenyl)methyl]-2-fluoroaniline
CID 43658804
2-[(3-amino-2-methylphenyl)methylamino]-5-bromobenzonitrile
CID 103111157
3-[[2-(difluoromethylsulfanyl)anilino]methyl]-2-fluorobenzonitrile
CID 107114345
2-fluoro-3-[(2,4,6-tribromophenoxy)methyl]benzonitrile
CID 107115160
5-bromo-2-[[2-(difluoromethoxy)phenyl]methylamino]benzonitrile
CID 78994094
2,4-dibromo-N-[(2-chlorophenyl)methyl]aniline
CID 43229923

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dibromoanilino)methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(2,4-dibromoanilino)methyl]-2-fluorobenzonitrile (CID 107114487) is 3-[(2,4-dibromoanilino)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(2,4-dibromoanilino)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(2,4-dibromoanilino)methyl]-2-fluorobenzonitrile is N#Cc1cccc(CNc2ccc(Br)cc2Br)c1F.
What is the InChIKey of 3-[(2,4-dibromoanilino)methyl]-2-fluorobenzonitrile?
The InChIKey is LSJRMIOIUPIGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2FN2/c15-11-4-5-13(12(16)6-11)19-8-10-3-1-2-9(7-18)14(10)17/h1-6,19H,8H2.
What are the key properties of 3-[(2,4-dibromoanilino)methyl]-2-fluorobenzonitrile?
3-[(2,4-dibromoanilino)methyl]-2-fluorobenzonitrile has a molecular weight of 384.05 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dibromoanilino)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107114487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).