3-[[(4-bromophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile

C16H14BrFN2 — CID 18154389

IUPAC3-[[(4-bromophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile
SMILESCN(Cc1ccc(Br)cc1)Cc1cc(C#N)ccc1F
InChIInChI=1S/C16H14BrFN2/c1-20(10-12-2-5-15(17)6-3-12)11-14-8-13(9-19)4-7-16(14)18/h2-8H,10-11H2,1H3
InChIKeyMFLRQKUPYFRJKP-UHFFFAOYSA-N
MW333.20 g/mol
LogP4.09
Rot. Bonds4

About 3-[[(4-bromophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile

3-[[(4-bromophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile (PubChem CID 18154389) has the molecular formula C16H14BrFN2 and a molecular weight of 333.20 g/mol. Its IUPAC name is 3-[[(4-bromophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[(4-bromophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile
PubChem CID18154389
Molecular FormulaC16H14BrFN2
Molecular Weight333.20 g/mol
Exact Mass332.03
IUPAC Name3-[[(4-bromophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile
SMILESCN(Cc1ccc(Br)cc1)Cc1cc(C#N)ccc1F
InChIInChI=1S/C16H14BrFN2/c1-20(10-12-2-5-15(17)6-3-12)11-14-8-13(9-19)4-7-16(14)18/h2-8H,10-11H2,1H3
InChIKeyMFLRQKUPYFRJKP-UHFFFAOYSA-N
XLogP4.09
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(4-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile
CID 60703913
4-[[(4-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzonitrile
CID 60703914
[4-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 115213240
3-fluoro-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzonitrile
CID 32690208
4-fluoro-3-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]benzonitrile
CID 78927342
2-[(5-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 43442256
3-amino-4-[(4-bromophenyl)methyl-methylamino]benzonitrile
CID 61415342
4-fluoro-3-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile
CID 79716463
4-[[(4-bromo-2-fluorophenyl)methyl-methylamino]methyl]aniline
CID 43458293
3-[[(4-bromophenyl)methyl-methylamino]methyl]pyridine-2-carbonitrile
CID 62921272
N-(2-bromophenyl)-2-[(5-cyano-2-fluorophenyl)methyl-methylamino]acetamide
CID 24681265
3-[[[(2R)-3,4-dihydro-2H-pyran-2-yl]methyl-methylamino]methyl]-4-fluorobenzonitrile
CID 100684988

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-bromophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[(4-bromophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile (CID 18154389) is 3-[[(4-bromophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[(4-bromophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[(4-bromophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile is CN(Cc1ccc(Br)cc1)Cc1cc(C#N)ccc1F.
What is the InChIKey of 3-[[(4-bromophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile?
The InChIKey is MFLRQKUPYFRJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2/c1-20(10-12-2-5-15(17)6-3-12)11-14-8-13(9-19)4-7-16(14)18/h2-8H,10-11H2,1H3.
What are the key properties of 3-[[(4-bromophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile?
3-[[(4-bromophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile has a molecular weight of 333.20 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-bromophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 18154389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).