1-(3-bromophenyl)-3,3-dimethylpiperidine-4-carbonitrile

C14H17BrN2 — CID 117024554

IUPAC1-(3-bromophenyl)-3,3-dimethylpiperidine-4-carbonitrile
SMILESCC1(C)CN(c2cccc(Br)c2)CCC1C#N
InChIInChI=1S/C14H17BrN2/c1-14(2)10-17(7-6-11(14)9-16)13-5-3-4-12(15)8-13/h3-5,8,11H,6-7,10H2,1-2H3
InChIKeyFOEDIUYRCAGSCZ-UHFFFAOYSA-N
MW293.21 g/mol
LogP3.83
Rot. Bonds1

About 1-(3-bromophenyl)-3,3-dimethylpiperidine-4-carbonitrile

1-(3-bromophenyl)-3,3-dimethylpiperidine-4-carbonitrile (PubChem CID 117024554) has the molecular formula C14H17BrN2 and a molecular weight of 293.21 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3,3-dimethylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(3-bromophenyl)-3,3-dimethylpiperidine-4-carbonitrile
PubChem CID117024554
Molecular FormulaC14H17BrN2
Molecular Weight293.21 g/mol
Exact Mass292.06
IUPAC Name1-(3-bromophenyl)-3,3-dimethylpiperidine-4-carbonitrile
SMILESCC1(C)CN(c2cccc(Br)c2)CCC1C#N
InChIInChI=1S/C14H17BrN2/c1-14(2)10-17(7-6-11(14)9-16)13-5-3-4-12(15)8-13/h3-5,8,11H,6-7,10H2,1-2H3
InChIKeyFOEDIUYRCAGSCZ-UHFFFAOYSA-N
XLogP3.83
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorophenyl)-3,3-dimethylpiperidine-4-carbonitrile
CID 117024535
1-(3-fluorophenyl)-3,3-dimethylpiperidine-4-carbonitrile
CID 117024552
[1-(3-bromophenyl)-3,3-dimethylpiperidin-4-yl]methanol
CID 117024971
1-(3-bromophenyl)-3-cyclopropyl-3-methylpiperazine
CID 64926247
1-(2,4-dimethylphenyl)-3,3-dimethylpiperidine-4-carbonitrile
CID 117024520
1-(3-bromophenyl)-5,5-dimethylpyrrolidine-3-carbonitrile
CID 117018351
1-[1-(3-bromophenyl)pyrrolidin-3-yl]pyrrolidine-3-carbonitrile
CID 117005994
2-[1-(3-methoxyphenyl)-3,3-dimethylpiperidin-4-yl]acetonitrile
CID 117024761
(3R)-1-(3-bromophenyl)-3,5-dimethylpiperazine
CID 146646153
1-(3-bromophenyl)pyrrolidine
CID 7016459
2-[1-(3-bromophenyl)-3-methylpiperidin-3-yl]acetic acid
CID 117013353
1-(3-bromophenyl)aziridine-2-carbonitrile
CID 117009852

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3,3-dimethylpiperidine-4-carbonitrile?
The IUPAC name of 1-(3-bromophenyl)-3,3-dimethylpiperidine-4-carbonitrile (CID 117024554) is 1-(3-bromophenyl)-3,3-dimethylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-(3-bromophenyl)-3,3-dimethylpiperidine-4-carbonitrile?
The canonical SMILES for 1-(3-bromophenyl)-3,3-dimethylpiperidine-4-carbonitrile is CC1(C)CN(c2cccc(Br)c2)CCC1C#N.
What is the InChIKey of 1-(3-bromophenyl)-3,3-dimethylpiperidine-4-carbonitrile?
The InChIKey is FOEDIUYRCAGSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2/c1-14(2)10-17(7-6-11(14)9-16)13-5-3-4-12(15)8-13/h3-5,8,11H,6-7,10H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-3,3-dimethylpiperidine-4-carbonitrile?
1-(3-bromophenyl)-3,3-dimethylpiperidine-4-carbonitrile has a molecular weight of 293.21 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3,3-dimethylpiperidine-4-carbonitrile is sourced from PubChem (CID 117024554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).