1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile

C14H16BrFN2 — CID 103994039

IUPAC1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
SMILESCC1(C#N)CCN(Cc2ccc(F)cc2Br)CC1
InChIInChI=1S/C14H16BrFN2/c1-14(10-17)4-6-18(7-5-14)9-11-2-3-12(16)8-13(11)15/h2-3,8H,4-7,9H2,1H3
InChIKeyNMETYJYHSUCIRL-UHFFFAOYSA-N
MW311.20 g/mol
LogP3.71
Rot. Bonds2

About 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile

1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile (PubChem CID 103994039) has the molecular formula C14H16BrFN2 and a molecular weight of 311.20 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
PubChem CID103994039
Molecular FormulaC14H16BrFN2
Molecular Weight311.20 g/mol
Exact Mass310.05
IUPAC Name1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
SMILESCC1(C#N)CCN(Cc2ccc(F)cc2Br)CC1
InChIInChI=1S/C14H16BrFN2/c1-14(10-17)4-6-18(7-5-14)9-11-2-3-12(16)8-13(11)15/h2-3,8H,4-7,9H2,1H3
InChIKeyNMETYJYHSUCIRL-UHFFFAOYSA-N
XLogP3.71
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 103994118
1-[(2-bromo-4-nitrophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 104926863
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107407691
1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidine
CID 60711879
1-[(2-bromo-4-fluorophenyl)methyl]azepane
CID 60711853
1-[(2-bromo-4-fluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 103501620
1-[(2-bromo-4-fluorophenyl)methyl]-3,3-dimethylpiperazine
CID 64832050
1-[(2-bromo-4-fluorophenyl)methyl]-4-(2-chloroethyl)-1,4-diazepane
CID 63388082
4-fluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzonitrile
CID 80702243
2-[2-[(4-cyano-4-methylpiperidin-1-yl)methyl]phenyl]acetic acid
CID 107160855
1-[(2-bromo-4-fluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
CID 64871927
1-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119922355

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile?
The IUPAC name of 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile (CID 103994039) is 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile is CC1(C#N)CCN(Cc2ccc(F)cc2Br)CC1.
What is the InChIKey of 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile?
The InChIKey is NMETYJYHSUCIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2/c1-14(10-17)4-6-18(7-5-14)9-11-2-3-12(16)8-13(11)15/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile?
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile has a molecular weight of 311.20 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile is sourced from PubChem (CID 103994039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).