3-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile

C14H9Br2FN2 — CID 43722823

IUPAC3-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccc(F)c(Br)c2)c(Br)c1
InChIInChI=1S/C14H9Br2FN2/c15-11-6-10(1-3-13(11)17)8-19-14-4-2-9(7-18)5-12(14)16/h1-6,19H,8H2
InChIKeyBUAVPOCRSWOSQB-UHFFFAOYSA-N
MW384.05 g/mol
LogP4.83
Rot. Bonds3

About 3-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile

3-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile (PubChem CID 43722823) has the molecular formula C14H9Br2FN2 and a molecular weight of 384.05 g/mol. Its IUPAC name is 3-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile
PubChem CID43722823
Molecular FormulaC14H9Br2FN2
Molecular Weight384.05 g/mol
Exact Mass381.91
IUPAC Name3-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2ccc(F)c(Br)c2)c(Br)c1
InChIInChI=1S/C14H9Br2FN2/c15-11-6-10(1-3-13(11)17)8-19-14-4-2-9(7-18)5-12(14)16/h1-6,19H,8H2
InChIKeyBUAVPOCRSWOSQB-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-bromo-4-[(3-bromo-4-methylphenyl)methylamino]benzonitrile
CID 105401277
4-[(2-bromo-4-chloroanilino)methyl]benzonitrile
CID 81262865
3-bromo-4-[(4-methylphenyl)methylamino]benzonitrile
CID 43722708
3-bromo-4-[(4-iodophenyl)methylamino]benzonitrile
CID 114001789
3-bromo-4-[(3-bromo-5-fluorophenyl)methylamino]benzonitrile
CID 107789811
3-bromo-4-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile
CID 114084298
4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile
CID 78916209
3-bromo-4-[(4-cyclopropylphenyl)methylamino]benzonitrile
CID 79978703
3-bromo-4-(pyrimidin-5-ylmethylamino)benzonitrile
CID 62759731
5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65341093
3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile
CID 65021412
3-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 43722690

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile (CID 43722823) is 3-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile is N#Cc1ccc(NCc2ccc(F)c(Br)c2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile?
The InChIKey is BUAVPOCRSWOSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2FN2/c15-11-6-10(1-3-13(11)17)8-19-14-4-2-9(7-18)5-12(14)16/h1-6,19H,8H2.
What are the key properties of 3-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile?
3-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile 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-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile is sourced from PubChem (CID 43722823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).