4-(1,1-difluoroethyl)-5-ethyl-2-(4-methylphenyl)-3H-pyrrole

C15H17F2N — CID 142936437

IUPAC4-(1,1-difluoroethyl)-5-ethyl-2-(4-methylphenyl)-3H-pyrrole
SMILESCCC1=C(C(C)(F)F)CC(c2ccc(C)cc2)=N1
InChIInChI=1S/C15H17F2N/c1-4-13-12(15(3,16)17)9-14(18-13)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3
InChIKeySGMRHTLLBXJLPL-UHFFFAOYSA-N
MW249.30 g/mol
LogP4.51
Rot. Bonds3

About 4-(1,1-difluoroethyl)-5-ethyl-2-(4-methylphenyl)-3H-pyrrole

4-(1,1-difluoroethyl)-5-ethyl-2-(4-methylphenyl)-3H-pyrrole (PubChem CID 142936437) has the molecular formula C15H17F2N and a molecular weight of 249.30 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)-5-ethyl-2-(4-methylphenyl)-3H-pyrrole.

Molecular Properties

Compound Name4-(1,1-difluoroethyl)-5-ethyl-2-(4-methylphenyl)-3H-pyrrole
PubChem CID142936437
Molecular FormulaC15H17F2N
Molecular Weight249.30 g/mol
Exact Mass249.13
IUPAC Name4-(1,1-difluoroethyl)-5-ethyl-2-(4-methylphenyl)-3H-pyrrole
SMILESCCC1=C(C(C)(F)F)CC(c2ccc(C)cc2)=N1
InChIInChI=1S/C15H17F2N/c1-4-13-12(15(3,16)17)9-14(18-13)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3
InChIKeySGMRHTLLBXJLPL-UHFFFAOYSA-N
XLogP4.51
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethyl)-5-ethyl-2-(4-methylphenyl)-3H-pyrrole?
The IUPAC name of 4-(1,1-difluoroethyl)-5-ethyl-2-(4-methylphenyl)-3H-pyrrole (CID 142936437) is 4-(1,1-difluoroethyl)-5-ethyl-2-(4-methylphenyl)-3H-pyrrole.
What is the SMILES notation for 4-(1,1-difluoroethyl)-5-ethyl-2-(4-methylphenyl)-3H-pyrrole?
The canonical SMILES for 4-(1,1-difluoroethyl)-5-ethyl-2-(4-methylphenyl)-3H-pyrrole is CCC1=C(C(C)(F)F)CC(c2ccc(C)cc2)=N1.
What is the InChIKey of 4-(1,1-difluoroethyl)-5-ethyl-2-(4-methylphenyl)-3H-pyrrole?
The InChIKey is SGMRHTLLBXJLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N/c1-4-13-12(15(3,16)17)9-14(18-13)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3.
What are the key properties of 4-(1,1-difluoroethyl)-5-ethyl-2-(4-methylphenyl)-3H-pyrrole?
4-(1,1-difluoroethyl)-5-ethyl-2-(4-methylphenyl)-3H-pyrrole has a molecular weight of 249.30 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethyl)-5-ethyl-2-(4-methylphenyl)-3H-pyrrole is sourced from PubChem (CID 142936437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).