1-[dichloro(fluoro)methyl]sulfanyl-4-pyridin-3-ylpyrrole-3-carbonitrile

C11H6Cl2FN3S — CID 71412960

IUPAC1-[dichloro(fluoro)methyl]sulfanyl-4-pyridin-3-ylpyrrole-3-carbonitrile
SMILESN#Cc1cn(SC(F)(Cl)Cl)cc1-c1cccnc1
InChIInChI=1S/C11H6Cl2FN3S/c12-11(13,14)18-17-6-9(4-15)10(7-17)8-2-1-3-16-5-8/h1-3,5-7H
InChIKeyJTYZWESUQCBSHW-UHFFFAOYSA-N
MW302.16 g/mol
LogP3.98
Rot. Bonds3

About 1-[dichloro(fluoro)methyl]sulfanyl-4-pyridin-3-ylpyrrole-3-carbonitrile

1-[dichloro(fluoro)methyl]sulfanyl-4-pyridin-3-ylpyrrole-3-carbonitrile (PubChem CID 71412960) has the molecular formula C11H6Cl2FN3S and a molecular weight of 302.16 g/mol. Its IUPAC name is 1-[dichloro(fluoro)methyl]sulfanyl-4-pyridin-3-ylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-[dichloro(fluoro)methyl]sulfanyl-4-pyridin-3-ylpyrrole-3-carbonitrile
PubChem CID71412960
Molecular FormulaC11H6Cl2FN3S
Molecular Weight302.16 g/mol
Exact Mass300.96
IUPAC Name1-[dichloro(fluoro)methyl]sulfanyl-4-pyridin-3-ylpyrrole-3-carbonitrile
SMILESN#Cc1cn(SC(F)(Cl)Cl)cc1-c1cccnc1
InChIInChI=1S/C11H6Cl2FN3S/c12-11(13,14)18-17-6-9(4-15)10(7-17)8-2-1-3-16-5-8/h1-3,5-7H
InChIKeyJTYZWESUQCBSHW-UHFFFAOYSA-N
XLogP3.98
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dipyridin-3-ylpyridine-4-carbonitrile
CID 46316354
4-fluoro-2-pyridin-3-ylbenzonitrile
CID 46315558
2,5-dipyridin-3-ylbenzonitrile
CID 46316425
1-(2-fluoroethyl)-3-pyridin-3-ylpyrazole-4-carbonitrile
CID 121213440
3-pyridin-3-yl-5-(trifluoromethyl)pyridine-2-carbonitrile
CID 46315397
2,6-difluoro-3-pyridin-3-ylbenzonitrile
CID 58731401
3-chloro-2-pyridin-3-ylprop-2-enenitrile
CID 91475354
3-pyridin-3-yl-1,2-oxazole-4-carbonitrile
CID 82280437
2-methyl-4-pyridin-3-yl-1H-pyrazol-5-one
CID 88992596
2-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]acetonitrile
CID 46316257
2-[3-pyridin-3-yl-4-(trifluoromethyl)phenyl]acetonitrile
CID 46316261
3-pyridin-3-yl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
CID 13375485

Frequently Asked Questions

What is the IUPAC name of 1-[dichloro(fluoro)methyl]sulfanyl-4-pyridin-3-ylpyrrole-3-carbonitrile?
The IUPAC name of 1-[dichloro(fluoro)methyl]sulfanyl-4-pyridin-3-ylpyrrole-3-carbonitrile (CID 71412960) is 1-[dichloro(fluoro)methyl]sulfanyl-4-pyridin-3-ylpyrrole-3-carbonitrile.
What is the SMILES notation for 1-[dichloro(fluoro)methyl]sulfanyl-4-pyridin-3-ylpyrrole-3-carbonitrile?
The canonical SMILES for 1-[dichloro(fluoro)methyl]sulfanyl-4-pyridin-3-ylpyrrole-3-carbonitrile is N#Cc1cn(SC(F)(Cl)Cl)cc1-c1cccnc1.
What is the InChIKey of 1-[dichloro(fluoro)methyl]sulfanyl-4-pyridin-3-ylpyrrole-3-carbonitrile?
The InChIKey is JTYZWESUQCBSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2FN3S/c12-11(13,14)18-17-6-9(4-15)10(7-17)8-2-1-3-16-5-8/h1-3,5-7H.
What are the key properties of 1-[dichloro(fluoro)methyl]sulfanyl-4-pyridin-3-ylpyrrole-3-carbonitrile?
1-[dichloro(fluoro)methyl]sulfanyl-4-pyridin-3-ylpyrrole-3-carbonitrile has a molecular weight of 302.16 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dichloro(fluoro)methyl]sulfanyl-4-pyridin-3-ylpyrrole-3-carbonitrile is sourced from PubChem (CID 71412960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).