2-bromo-4-(4,4-difluoropiperidine-1-carbonyl)benzonitrile

C13H11BrF2N2O — CID 170172579

IUPAC2-bromo-4-(4,4-difluoropiperidine-1-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC(F)(F)CC2)cc1Br
InChIInChI=1S/C13H11BrF2N2O/c14-11-7-9(1-2-10(11)8-17)12(19)18-5-3-13(15,16)4-6-18/h1-2,7H,3-6H2
InChIKeyYHULVGBLFQEHJL-UHFFFAOYSA-N
MW329.14 g/mol
LogP3.19
Rot. Bonds1

About 2-bromo-4-(4,4-difluoropiperidine-1-carbonyl)benzonitrile

2-bromo-4-(4,4-difluoropiperidine-1-carbonyl)benzonitrile (PubChem CID 170172579) has the molecular formula C13H11BrF2N2O and a molecular weight of 329.14 g/mol. Its IUPAC name is 2-bromo-4-(4,4-difluoropiperidine-1-carbonyl)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(4,4-difluoropiperidine-1-carbonyl)benzonitrile
PubChem CID170172579
Molecular FormulaC13H11BrF2N2O
Molecular Weight329.14 g/mol
Exact Mass328.00
IUPAC Name2-bromo-4-(4,4-difluoropiperidine-1-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCC(F)(F)CC2)cc1Br
InChIInChI=1S/C13H11BrF2N2O/c14-11-7-9(1-2-10(11)8-17)12(19)18-5-3-13(15,16)4-6-18/h1-2,7H,3-6H2
InChIKeyYHULVGBLFQEHJL-UHFFFAOYSA-N
XLogP3.19
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4,4-difluoropiperidine-1-carbonyl)benzonitrile?
The IUPAC name of 2-bromo-4-(4,4-difluoropiperidine-1-carbonyl)benzonitrile (CID 170172579) is 2-bromo-4-(4,4-difluoropiperidine-1-carbonyl)benzonitrile.
What is the SMILES notation for 2-bromo-4-(4,4-difluoropiperidine-1-carbonyl)benzonitrile?
The canonical SMILES for 2-bromo-4-(4,4-difluoropiperidine-1-carbonyl)benzonitrile is N#Cc1ccc(C(=O)N2CCC(F)(F)CC2)cc1Br.
What is the InChIKey of 2-bromo-4-(4,4-difluoropiperidine-1-carbonyl)benzonitrile?
The InChIKey is YHULVGBLFQEHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2O/c14-11-7-9(1-2-10(11)8-17)12(19)18-5-3-13(15,16)4-6-18/h1-2,7H,3-6H2.
What are the key properties of 2-bromo-4-(4,4-difluoropiperidine-1-carbonyl)benzonitrile?
2-bromo-4-(4,4-difluoropiperidine-1-carbonyl)benzonitrile has a molecular weight of 329.14 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4,4-difluoropiperidine-1-carbonyl)benzonitrile is sourced from PubChem (CID 170172579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).