3-(3,5-dichlorophenyl)-5-(1H-inden-5-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole

C20H14Cl2F3N — CID 141392504

IUPAC3-(3,5-dichlorophenyl)-5-(1H-inden-5-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole
SMILESFC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CN=C(c2ccc3c(c2)C=CC3)C1
InChIInChI=1S/C20H14Cl2F3N/c21-16-7-15(8-17(22)9-16)19(20(23,24)25)10-18(26-11-19)14-5-4-12-2-1-3-13(12)6-14/h1,3-9H,2,10-11H2
InChIKeyVDHPSTLYKKNUOF-UHFFFAOYSA-N
MW396.24 g/mol
LogP6.26
Rot. Bonds2

About 3-(3,5-dichlorophenyl)-5-(1H-inden-5-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole

3-(3,5-dichlorophenyl)-5-(1H-inden-5-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole (PubChem CID 141392504) has the molecular formula C20H14Cl2F3N and a molecular weight of 396.24 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-5-(1H-inden-5-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-5-(1H-inden-5-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole
PubChem CID141392504
Molecular FormulaC20H14Cl2F3N
Molecular Weight396.24 g/mol
Exact Mass395.05
IUPAC Name3-(3,5-dichlorophenyl)-5-(1H-inden-5-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole
SMILESFC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CN=C(c2ccc3c(c2)C=CC3)C1
InChIInChI=1S/C20H14Cl2F3N/c21-16-7-15(8-17(22)9-16)19(20(23,24)25)10-18(26-11-19)14-5-4-12-2-1-3-13(12)6-14/h1,3-9H,2,10-11H2
InChIKeyVDHPSTLYKKNUOF-UHFFFAOYSA-N
XLogP6.26
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.24
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-5-(1H-inden-5-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
The IUPAC name of 3-(3,5-dichlorophenyl)-5-(1H-inden-5-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole (CID 141392504) is 3-(3,5-dichlorophenyl)-5-(1H-inden-5-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-5-(1H-inden-5-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
The canonical SMILES for 3-(3,5-dichlorophenyl)-5-(1H-inden-5-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole is FC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CN=C(c2ccc3c(c2)C=CC3)C1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-5-(1H-inden-5-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
The InChIKey is VDHPSTLYKKNUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F3N/c21-16-7-15(8-17(22)9-16)19(20(23,24)25)10-18(26-11-19)14-5-4-12-2-1-3-13(12)6-14/h1,3-9H,2,10-11H2.
What are the key properties of 3-(3,5-dichlorophenyl)-5-(1H-inden-5-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole?
3-(3,5-dichlorophenyl)-5-(1H-inden-5-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole has a molecular weight of 396.24 g/mol, XLogP of 6.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-5-(1H-inden-5-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole is sourced from PubChem (CID 141392504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).