1-[dichloro(fluoro)methyl]sulfanyl-4-(2-ethoxyphenyl)pyrrole-3-carbonitrile

C14H11Cl2FN2OS — CID 70380886

IUPAC1-[dichloro(fluoro)methyl]sulfanyl-4-(2-ethoxyphenyl)pyrrole-3-carbonitrile
SMILESCCOc1ccccc1-c1cn(SC(F)(Cl)Cl)cc1C#N
InChIInChI=1S/C14H11Cl2FN2OS/c1-2-20-13-6-4-3-5-11(13)12-9-19(8-10(12)7-18)21-14(15,16)17/h3-6,8-9H,2H2,1H3
InChIKeyMHYNVYDPJQQIRB-UHFFFAOYSA-N
MW345.23 g/mol
LogP4.98
Rot. Bonds5

About 1-[dichloro(fluoro)methyl]sulfanyl-4-(2-ethoxyphenyl)pyrrole-3-carbonitrile

1-[dichloro(fluoro)methyl]sulfanyl-4-(2-ethoxyphenyl)pyrrole-3-carbonitrile (PubChem CID 70380886) has the molecular formula C14H11Cl2FN2OS and a molecular weight of 345.23 g/mol. Its IUPAC name is 1-[dichloro(fluoro)methyl]sulfanyl-4-(2-ethoxyphenyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-[dichloro(fluoro)methyl]sulfanyl-4-(2-ethoxyphenyl)pyrrole-3-carbonitrile
PubChem CID70380886
Molecular FormulaC14H11Cl2FN2OS
Molecular Weight345.23 g/mol
Exact Mass344.00
IUPAC Name1-[dichloro(fluoro)methyl]sulfanyl-4-(2-ethoxyphenyl)pyrrole-3-carbonitrile
SMILESCCOc1ccccc1-c1cn(SC(F)(Cl)Cl)cc1C#N
InChIInChI=1S/C14H11Cl2FN2OS/c1-2-20-13-6-4-3-5-11(13)12-9-19(8-10(12)7-18)21-14(15,16)17/h3-6,8-9H,2H2,1H3
InChIKeyMHYNVYDPJQQIRB-UHFFFAOYSA-N
XLogP4.98
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[dichloro(fluoro)methyl]sulfanyl-4-(2-ethoxyphenyl)pyrrole-3-carbonitrile?
The IUPAC name of 1-[dichloro(fluoro)methyl]sulfanyl-4-(2-ethoxyphenyl)pyrrole-3-carbonitrile (CID 70380886) is 1-[dichloro(fluoro)methyl]sulfanyl-4-(2-ethoxyphenyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 1-[dichloro(fluoro)methyl]sulfanyl-4-(2-ethoxyphenyl)pyrrole-3-carbonitrile?
The canonical SMILES for 1-[dichloro(fluoro)methyl]sulfanyl-4-(2-ethoxyphenyl)pyrrole-3-carbonitrile is CCOc1ccccc1-c1cn(SC(F)(Cl)Cl)cc1C#N.
What is the InChIKey of 1-[dichloro(fluoro)methyl]sulfanyl-4-(2-ethoxyphenyl)pyrrole-3-carbonitrile?
The InChIKey is MHYNVYDPJQQIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2FN2OS/c1-2-20-13-6-4-3-5-11(13)12-9-19(8-10(12)7-18)21-14(15,16)17/h3-6,8-9H,2H2,1H3.
What are the key properties of 1-[dichloro(fluoro)methyl]sulfanyl-4-(2-ethoxyphenyl)pyrrole-3-carbonitrile?
1-[dichloro(fluoro)methyl]sulfanyl-4-(2-ethoxyphenyl)pyrrole-3-carbonitrile has a molecular weight of 345.23 g/mol, XLogP of 4.98, 5 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-(2-ethoxyphenyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 70380886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).