3-bromo-4-(4,4-dimethylpiperidin-1-yl)benzonitrile

C14H17BrN2 — CID 66632299

IUPAC3-bromo-4-(4,4-dimethylpiperidin-1-yl)benzonitrile
SMILESCC1(C)CCN(c2ccc(C#N)cc2Br)CC1
InChIInChI=1S/C14H17BrN2/c1-14(2)5-7-17(8-6-14)13-4-3-11(10-16)9-12(13)15/h3-4,9H,5-8H2,1-2H3
InChIKeyFBTPGIGHHUBMPO-UHFFFAOYSA-N
MW293.21 g/mol
LogP3.95
Rot. Bonds1

About 3-bromo-4-(4,4-dimethylpiperidin-1-yl)benzonitrile

3-bromo-4-(4,4-dimethylpiperidin-1-yl)benzonitrile (PubChem CID 66632299) has the molecular formula C14H17BrN2 and a molecular weight of 293.21 g/mol. Its IUPAC name is 3-bromo-4-(4,4-dimethylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(4,4-dimethylpiperidin-1-yl)benzonitrile
PubChem CID66632299
Molecular FormulaC14H17BrN2
Molecular Weight293.21 g/mol
Exact Mass292.06
IUPAC Name3-bromo-4-(4,4-dimethylpiperidin-1-yl)benzonitrile
SMILESCC1(C)CCN(c2ccc(C#N)cc2Br)CC1
InChIInChI=1S/C14H17BrN2/c1-14(2)5-7-17(8-6-14)13-4-3-11(10-16)9-12(13)15/h3-4,9H,5-8H2,1-2H3
InChIKeyFBTPGIGHHUBMPO-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4,4-dimethylpiperidin-1-yl)benzonitrile?
The IUPAC name of 3-bromo-4-(4,4-dimethylpiperidin-1-yl)benzonitrile (CID 66632299) is 3-bromo-4-(4,4-dimethylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 3-bromo-4-(4,4-dimethylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 3-bromo-4-(4,4-dimethylpiperidin-1-yl)benzonitrile is CC1(C)CCN(c2ccc(C#N)cc2Br)CC1.
What is the InChIKey of 3-bromo-4-(4,4-dimethylpiperidin-1-yl)benzonitrile?
The InChIKey is FBTPGIGHHUBMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2/c1-14(2)5-7-17(8-6-14)13-4-3-11(10-16)9-12(13)15/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 3-bromo-4-(4,4-dimethylpiperidin-1-yl)benzonitrile?
3-bromo-4-(4,4-dimethylpiperidin-1-yl)benzonitrile has a molecular weight of 293.21 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4,4-dimethylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 66632299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).