2-[(2,5-dibromoanilino)methyl]-4-fluorobenzonitrile

C14H9Br2FN2 — CID 107904052

IUPAC2-[(2,5-dibromoanilino)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CNc1cc(Br)ccc1Br
InChIInChI=1S/C14H9Br2FN2/c15-11-2-4-13(16)14(6-11)19-8-10-5-12(17)3-1-9(10)7-18/h1-6,19H,8H2
InChIKeyVQEJHDAPKQEZQW-UHFFFAOYSA-N
MW384.05 g/mol
LogP4.83
Rot. Bonds3

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

2-[(2,5-dibromoanilino)methyl]-4-fluorobenzonitrile (PubChem CID 107904052) has the molecular formula C14H9Br2FN2 and a molecular weight of 384.05 g/mol. Its IUPAC name is 2-[(2,5-dibromoanilino)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(2,5-dibromoanilino)methyl]-4-fluorobenzonitrile
PubChem CID107904052
Molecular FormulaC14H9Br2FN2
Molecular Weight384.05 g/mol
Exact Mass381.91
IUPAC Name2-[(2,5-dibromoanilino)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1CNc1cc(Br)ccc1Br
InChIInChI=1S/C14H9Br2FN2/c15-11-2-4-13(16)14(6-11)19-8-10-5-12(17)3-1-9(10)7-18/h1-6,19H,8H2
InChIKeyVQEJHDAPKQEZQW-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

2-[(2-bromo-5-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 103761123
2-[(4-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
CID 103760980
5-bromo-2-[(2-bromo-5-fluorophenyl)methylamino]benzonitrile
CID 82707599
2-[(2,5-difluoroanilino)methyl]-4-fluorobenzonitrile
CID 103760986
2-[(2-bromo-5-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 62307264
2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-5-fluoroaniline
CID 107633175
4-fluoro-2-[(2-methoxyanilino)methyl]benzonitrile
CID 103761075
5-[(2,5-dibromoanilino)methyl]-2-methoxybenzonitrile
CID 65341283
4-bromo-2-[(2-methoxyphenyl)methylamino]benzonitrile
CID 24903115
2-[(4-chloro-2-iodoanilino)methyl]-4-fluorobenzonitrile
CID 107904996
2-[(2,6-dichloro-4-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 107904696
4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 104843704

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dibromoanilino)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(2,5-dibromoanilino)methyl]-4-fluorobenzonitrile (CID 107904052) is 2-[(2,5-dibromoanilino)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(2,5-dibromoanilino)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(2,5-dibromoanilino)methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1CNc1cc(Br)ccc1Br.
What is the InChIKey of 2-[(2,5-dibromoanilino)methyl]-4-fluorobenzonitrile?
The InChIKey is VQEJHDAPKQEZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2FN2/c15-11-2-4-13(16)14(6-11)19-8-10-5-12(17)3-1-9(10)7-18/h1-6,19H,8H2.
What are the key properties of 2-[(2,5-dibromoanilino)methyl]-4-fluorobenzonitrile?
2-[(2,5-dibromoanilino)methyl]-4-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 2-[(2,5-dibromoanilino)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107904052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).