3-(4-bromo-2,6-difluorophenyl)prop-2-ynenitrile

C9H2BrF2N — CID 116791108

IUPAC3-(4-bromo-2,6-difluorophenyl)prop-2-ynenitrile
SMILESN#CC#Cc1c(F)cc(Br)cc1F
InChIInChI=1S/C9H2BrF2N/c10-6-4-8(11)7(2-1-3-13)9(12)5-6/h4-5H
InChIKeyFOBROHIFTXXTMH-UHFFFAOYSA-N
MW242.02 g/mol
LogP2.60
Rot. Bonds

About 3-(4-bromo-2,6-difluorophenyl)prop-2-ynenitrile

3-(4-bromo-2,6-difluorophenyl)prop-2-ynenitrile (PubChem CID 116791108) has the molecular formula C9H2BrF2N and a molecular weight of 242.02 g/mol. Its IUPAC name is 3-(4-bromo-2,6-difluorophenyl)prop-2-ynenitrile.

Molecular Properties

Compound Name3-(4-bromo-2,6-difluorophenyl)prop-2-ynenitrile
PubChem CID116791108
Molecular FormulaC9H2BrF2N
Molecular Weight242.02 g/mol
Exact Mass240.93
IUPAC Name3-(4-bromo-2,6-difluorophenyl)prop-2-ynenitrile
SMILESN#CC#Cc1c(F)cc(Br)cc1F
InChIInChI=1S/C9H2BrF2N/c10-6-4-8(11)7(2-1-3-13)9(12)5-6/h4-5H
InChIKeyFOBROHIFTXXTMH-UHFFFAOYSA-N
XLogP2.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.02
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,6-difluorophenyl)prop-2-ynenitrile?
The IUPAC name of 3-(4-bromo-2,6-difluorophenyl)prop-2-ynenitrile (CID 116791108) is 3-(4-bromo-2,6-difluorophenyl)prop-2-ynenitrile.
What is the SMILES notation for 3-(4-bromo-2,6-difluorophenyl)prop-2-ynenitrile?
The canonical SMILES for 3-(4-bromo-2,6-difluorophenyl)prop-2-ynenitrile is N#CC#Cc1c(F)cc(Br)cc1F.
What is the InChIKey of 3-(4-bromo-2,6-difluorophenyl)prop-2-ynenitrile?
The InChIKey is FOBROHIFTXXTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2BrF2N/c10-6-4-8(11)7(2-1-3-13)9(12)5-6/h4-5H.
What are the key properties of 3-(4-bromo-2,6-difluorophenyl)prop-2-ynenitrile?
3-(4-bromo-2,6-difluorophenyl)prop-2-ynenitrile has a molecular weight of 242.02 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,6-difluorophenyl)prop-2-ynenitrile is sourced from PubChem (CID 116791108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).