5-bromo-2-(4,4-difluoropiperidin-1-yl)benzonitrile

C12H11BrF2N2 — CID 86811090

IUPAC5-bromo-2-(4,4-difluoropiperidin-1-yl)benzonitrile
SMILESN#Cc1cc(Br)ccc1N1CCC(F)(F)CC1
InChIInChI=1S/C12H11BrF2N2/c13-10-1-2-11(9(7-10)8-16)17-5-3-12(14,15)4-6-17/h1-2,7H,3-6H2
InChIKeyQJIPKBFALRFXSF-UHFFFAOYSA-N
MW301.13 g/mol
LogP3.56
Rot. Bonds1

About 5-bromo-2-(4,4-difluoropiperidin-1-yl)benzonitrile

5-bromo-2-(4,4-difluoropiperidin-1-yl)benzonitrile (PubChem CID 86811090) has the molecular formula C12H11BrF2N2 and a molecular weight of 301.13 g/mol. Its IUPAC name is 5-bromo-2-(4,4-difluoropiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(4,4-difluoropiperidin-1-yl)benzonitrile
PubChem CID86811090
Molecular FormulaC12H11BrF2N2
Molecular Weight301.13 g/mol
Exact Mass300.01
IUPAC Name5-bromo-2-(4,4-difluoropiperidin-1-yl)benzonitrile
SMILESN#Cc1cc(Br)ccc1N1CCC(F)(F)CC1
InChIInChI=1S/C12H11BrF2N2/c13-10-1-2-11(9(7-10)8-16)17-5-3-12(14,15)4-6-17/h1-2,7H,3-6H2
InChIKeyQJIPKBFALRFXSF-UHFFFAOYSA-N
XLogP3.56
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(6-azaspiro[2.5]octan-6-yl)-5-bromobenzonitrile
CID 167530689
5-bromo-2-[4-methyl-4-(methylamino)piperidin-1-yl]benzonitrile
CID 114894160
5-bromo-2-(4-cyclopropylpiperazin-1-yl)benzonitrile
CID 113238334
5-bromo-2-fluorobenzonitrile;5-bromo-2-morpholin-4-ylbenzonitrile
CID 162241536
5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 86811095
5-bromo-2-(4-butan-2-ylpiperazin-1-yl)benzonitrile
CID 114890643
2-(4,4-difluoropiperidin-1-yl)-4-nitrobenzonitrile
CID 170563429
5-bromo-2-(4-ethylpiperidin-1-yl)benzonitrile
CID 114890510
5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]benzonitrile
CID 112694683
2-(azocan-1-yl)-4-bromobenzonitrile
CID 112694673
4-bromo-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile
CID 107454974
5-amino-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 55155544

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4,4-difluoropiperidin-1-yl)benzonitrile?
The IUPAC name of 5-bromo-2-(4,4-difluoropiperidin-1-yl)benzonitrile (CID 86811090) is 5-bromo-2-(4,4-difluoropiperidin-1-yl)benzonitrile.
What is the SMILES notation for 5-bromo-2-(4,4-difluoropiperidin-1-yl)benzonitrile?
The canonical SMILES for 5-bromo-2-(4,4-difluoropiperidin-1-yl)benzonitrile is N#Cc1cc(Br)ccc1N1CCC(F)(F)CC1.
What is the InChIKey of 5-bromo-2-(4,4-difluoropiperidin-1-yl)benzonitrile?
The InChIKey is QJIPKBFALRFXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2N2/c13-10-1-2-11(9(7-10)8-16)17-5-3-12(14,15)4-6-17/h1-2,7H,3-6H2.
What are the key properties of 5-bromo-2-(4,4-difluoropiperidin-1-yl)benzonitrile?
5-bromo-2-(4,4-difluoropiperidin-1-yl)benzonitrile has a molecular weight of 301.13 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4,4-difluoropiperidin-1-yl)benzonitrile is sourced from PubChem (CID 86811090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).