ethyl 4-(difluoromethylsulfanyl)-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate

C14H13F3N2O2S — CID 170190118

IUPACethyl 4-(difluoromethylsulfanyl)-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(SC(F)F)cn1Cc1ccnc(F)c1
InChIInChI=1S/C14H13F3N2O2S/c1-2-21-13(20)11-6-10(22-14(16)17)8-19(11)7-9-3-4-18-12(15)5-9/h3-6,8,14H,2,7H2,1H3
InChIKeyAVFSVVXMHPJFKN-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.56
Rot. Bonds6

About ethyl 4-(difluoromethylsulfanyl)-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate

ethyl 4-(difluoromethylsulfanyl)-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate (PubChem CID 170190118) has the molecular formula C14H13F3N2O2S and a molecular weight of 330.33 g/mol. Its IUPAC name is ethyl 4-(difluoromethylsulfanyl)-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(difluoromethylsulfanyl)-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate
PubChem CID170190118
Molecular FormulaC14H13F3N2O2S
Molecular Weight330.33 g/mol
Exact Mass330.06
IUPAC Nameethyl 4-(difluoromethylsulfanyl)-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(SC(F)F)cn1Cc1ccnc(F)c1
InChIInChI=1S/C14H13F3N2O2S/c1-2-21-13(20)11-6-10(22-14(16)17)8-19(11)7-9-3-4-18-12(15)5-9/h3-6,8,14H,2,7H2,1H3
InChIKeyAVFSVVXMHPJFKN-UHFFFAOYSA-N
XLogP3.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(difluoromethylsulfanyl)-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(difluoromethylsulfanyl)-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate (CID 170190118) is ethyl 4-(difluoromethylsulfanyl)-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(difluoromethylsulfanyl)-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(difluoromethylsulfanyl)-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate is CCOC(=O)c1cc(SC(F)F)cn1Cc1ccnc(F)c1.
What is the InChIKey of ethyl 4-(difluoromethylsulfanyl)-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate?
The InChIKey is AVFSVVXMHPJFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2S/c1-2-21-13(20)11-6-10(22-14(16)17)8-19(11)7-9-3-4-18-12(15)5-9/h3-6,8,14H,2,7H2,1H3.
What are the key properties of ethyl 4-(difluoromethylsulfanyl)-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate?
ethyl 4-(difluoromethylsulfanyl)-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate has a molecular weight of 330.33 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(difluoromethylsulfanyl)-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 170190118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).