2-[2-bromo-5-(4,4-difluoropiperidin-1-yl)phenyl]acetonitrile

C13H13BrF2N2 — CID 70227349

IUPAC2-[2-bromo-5-(4,4-difluoropiperidin-1-yl)phenyl]acetonitrile
SMILESN#CCc1cc(N2CCC(F)(F)CC2)ccc1Br
InChIInChI=1S/C13H13BrF2N2/c14-12-2-1-11(9-10(12)3-6-17)18-7-4-13(15,16)5-8-18/h1-2,9H,3-5,7-8H2
InChIKeyZGWZPZMMMLXVAN-UHFFFAOYSA-N
MW315.16 g/mol
LogP3.75
Rot. Bonds2

About 2-[2-bromo-5-(4,4-difluoropiperidin-1-yl)phenyl]acetonitrile

2-[2-bromo-5-(4,4-difluoropiperidin-1-yl)phenyl]acetonitrile (PubChem CID 70227349) has the molecular formula C13H13BrF2N2 and a molecular weight of 315.16 g/mol. Its IUPAC name is 2-[2-bromo-5-(4,4-difluoropiperidin-1-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-bromo-5-(4,4-difluoropiperidin-1-yl)phenyl]acetonitrile
PubChem CID70227349
Molecular FormulaC13H13BrF2N2
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name2-[2-bromo-5-(4,4-difluoropiperidin-1-yl)phenyl]acetonitrile
SMILESN#CCc1cc(N2CCC(F)(F)CC2)ccc1Br
InChIInChI=1S/C13H13BrF2N2/c14-12-2-1-11(9-10(12)3-6-17)18-7-4-13(15,16)5-8-18/h1-2,9H,3-5,7-8H2
InChIKeyZGWZPZMMMLXVAN-UHFFFAOYSA-N
XLogP3.75
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Bromo-N,N,3-trimethylaniline
CID 12385715
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CID 688191
3-(4-Bromo-3-trifluoromethylphenylazo)-1-methyl-1,4,5,6-tetrahydropyridine
CID 44579097
1-(4-Bromo-3-trifluoromethylphenylazo)-3,4,6,7,8,9-hexahydro-2H-quinolizine
CID 44579701
2-[2-(4-bromo-N-methylanilino)-1-[4-(trifluoromethyl)phenyl]ethyl]propanedinitrile
CID 71573967
1-[3-(Trifluoromethyl)phenyl]piperidine-2-carbonitrile
CID 134863253
3-[(4-Bromophenyl)methyl-methylamino]benzonitrile
CID 61687961
1-(4-bromophenyl)-5-fluoro-4-phenyl-3,6-dihydro-2H-pyridine
CID 177551947
4-bromo-N,N-bis(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 11327142
4-[(3-Bromobenzyl)(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 12001148
N,N-Dipentyl-4-bromo-3-trifluoromethylaniline
CID 18329309
4-Bromo-N-decyl-3-(trifluoromethyl)aniline
CID 18329310

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-5-(4,4-difluoropiperidin-1-yl)phenyl]acetonitrile?
The IUPAC name of 2-[2-bromo-5-(4,4-difluoropiperidin-1-yl)phenyl]acetonitrile (CID 70227349) is 2-[2-bromo-5-(4,4-difluoropiperidin-1-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-bromo-5-(4,4-difluoropiperidin-1-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-bromo-5-(4,4-difluoropiperidin-1-yl)phenyl]acetonitrile is N#CCc1cc(N2CCC(F)(F)CC2)ccc1Br.
What is the InChIKey of 2-[2-bromo-5-(4,4-difluoropiperidin-1-yl)phenyl]acetonitrile?
The InChIKey is ZGWZPZMMMLXVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N2/c14-12-2-1-11(9-10(12)3-6-17)18-7-4-13(15,16)5-8-18/h1-2,9H,3-5,7-8H2.
What are the key properties of 2-[2-bromo-5-(4,4-difluoropiperidin-1-yl)phenyl]acetonitrile?
2-[2-bromo-5-(4,4-difluoropiperidin-1-yl)phenyl]acetonitrile has a molecular weight of 315.16 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-5-(4,4-difluoropiperidin-1-yl)phenyl]acetonitrile is sourced from PubChem (CID 70227349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).