4-[2-[4-(difluoromethoxy)-2-fluoro-5-methylphenyl]ethylsulfanyl]-2-phenyl-1H-pyrrole

C20H18F3NOS — CID 166153784

IUPAC4-[2-[4-(difluoromethoxy)-2-fluoro-5-methylphenyl]ethylsulfanyl]-2-phenyl-1H-pyrrole
SMILESCc1cc(CCSc2c[nH]c(-c3ccccc3)c2)c(F)cc1OC(F)F
InChIInChI=1S/C20H18F3NOS/c1-13-9-15(17(21)11-19(13)25-20(22)23)7-8-26-16-10-18(24-12-16)14-5-3-2-4-6-14/h2-6,9-12,20,24H,7-8H2,1H3
InChIKeyDKYZJSFEDKOVOB-UHFFFAOYSA-N
MW377.43 g/mol
LogP6.07
Rot. Bonds7

About 4-[2-[4-(difluoromethoxy)-2-fluoro-5-methylphenyl]ethylsulfanyl]-2-phenyl-1H-pyrrole

4-[2-[4-(difluoromethoxy)-2-fluoro-5-methylphenyl]ethylsulfanyl]-2-phenyl-1H-pyrrole (PubChem CID 166153784) has the molecular formula C20H18F3NOS and a molecular weight of 377.43 g/mol. Its IUPAC name is 4-[2-[4-(difluoromethoxy)-2-fluoro-5-methylphenyl]ethylsulfanyl]-2-phenyl-1H-pyrrole.

Molecular Properties

Compound Name4-[2-[4-(difluoromethoxy)-2-fluoro-5-methylphenyl]ethylsulfanyl]-2-phenyl-1H-pyrrole
PubChem CID166153784
Molecular FormulaC20H18F3NOS
Molecular Weight377.43 g/mol
Exact Mass377.11
IUPAC Name4-[2-[4-(difluoromethoxy)-2-fluoro-5-methylphenyl]ethylsulfanyl]-2-phenyl-1H-pyrrole
SMILESCc1cc(CCSc2c[nH]c(-c3ccccc3)c2)c(F)cc1OC(F)F
InChIInChI=1S/C20H18F3NOS/c1-13-9-15(17(21)11-19(13)25-20(22)23)7-8-26-16-10-18(24-12-16)14-5-3-2-4-6-14/h2-6,9-12,20,24H,7-8H2,1H3
InChIKeyDKYZJSFEDKOVOB-UHFFFAOYSA-N
XLogP6.07
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.43
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(difluoromethoxy)-2-fluoro-5-methylphenyl]ethylsulfanyl]-2-phenyl-1H-pyrrole?
The IUPAC name of 4-[2-[4-(difluoromethoxy)-2-fluoro-5-methylphenyl]ethylsulfanyl]-2-phenyl-1H-pyrrole (CID 166153784) is 4-[2-[4-(difluoromethoxy)-2-fluoro-5-methylphenyl]ethylsulfanyl]-2-phenyl-1H-pyrrole.
What is the SMILES notation for 4-[2-[4-(difluoromethoxy)-2-fluoro-5-methylphenyl]ethylsulfanyl]-2-phenyl-1H-pyrrole?
The canonical SMILES for 4-[2-[4-(difluoromethoxy)-2-fluoro-5-methylphenyl]ethylsulfanyl]-2-phenyl-1H-pyrrole is Cc1cc(CCSc2c[nH]c(-c3ccccc3)c2)c(F)cc1OC(F)F.
What is the InChIKey of 4-[2-[4-(difluoromethoxy)-2-fluoro-5-methylphenyl]ethylsulfanyl]-2-phenyl-1H-pyrrole?
The InChIKey is DKYZJSFEDKOVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NOS/c1-13-9-15(17(21)11-19(13)25-20(22)23)7-8-26-16-10-18(24-12-16)14-5-3-2-4-6-14/h2-6,9-12,20,24H,7-8H2,1H3.
What are the key properties of 4-[2-[4-(difluoromethoxy)-2-fluoro-5-methylphenyl]ethylsulfanyl]-2-phenyl-1H-pyrrole?
4-[2-[4-(difluoromethoxy)-2-fluoro-5-methylphenyl]ethylsulfanyl]-2-phenyl-1H-pyrrole has a molecular weight of 377.43 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(difluoromethoxy)-2-fluoro-5-methylphenyl]ethylsulfanyl]-2-phenyl-1H-pyrrole is sourced from PubChem (CID 166153784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).