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

C21H14Cl2F3N — CID 141320251

IUPAC3-(3,5-dichlorophenyl)-5-naphthalen-1-yl-3-(trifluoromethyl)-2,4-dihydropyrrole
SMILESFC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CN=C(c2cccc3ccccc23)C1
InChIInChI=1S/C21H14Cl2F3N/c22-15-8-14(9-16(23)10-15)20(21(24,25)26)11-19(27-12-20)18-7-3-5-13-4-1-2-6-17(13)18/h1-10H,11-12H2
InChIKeyJWJMWQIKKIWKCS-UHFFFAOYSA-N
MW408.25 g/mol
LogP6.84
Rot. Bonds2

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

3-(3,5-dichlorophenyl)-5-naphthalen-1-yl-3-(trifluoromethyl)-2,4-dihydropyrrole (PubChem CID 141320251) has the molecular formula C21H14Cl2F3N and a molecular weight of 408.25 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-5-naphthalen-1-yl-3-(trifluoromethyl)-2,4-dihydropyrrole.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-5-naphthalen-1-yl-3-(trifluoromethyl)-2,4-dihydropyrrole
PubChem CID141320251
Molecular FormulaC21H14Cl2F3N
Molecular Weight408.25 g/mol
Exact Mass407.05
IUPAC Name3-(3,5-dichlorophenyl)-5-naphthalen-1-yl-3-(trifluoromethyl)-2,4-dihydropyrrole
SMILESFC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CN=C(c2cccc3ccccc23)C1
InChIInChI=1S/C21H14Cl2F3N/c22-15-8-14(9-16(23)10-15)20(21(24,25)26)11-19(27-12-20)18-7-3-5-13-4-1-2-6-17(13)18/h1-10H,11-12H2
InChIKeyJWJMWQIKKIWKCS-UHFFFAOYSA-N
XLogP6.84
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.25
LogP ≤ 56.84
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-naphthalen-1-yl-3-(trifluoromethyl)-2,4-dihydropyrrole?
The IUPAC name of 3-(3,5-dichlorophenyl)-5-naphthalen-1-yl-3-(trifluoromethyl)-2,4-dihydropyrrole (CID 141320251) is 3-(3,5-dichlorophenyl)-5-naphthalen-1-yl-3-(trifluoromethyl)-2,4-dihydropyrrole.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-5-naphthalen-1-yl-3-(trifluoromethyl)-2,4-dihydropyrrole?
The canonical SMILES for 3-(3,5-dichlorophenyl)-5-naphthalen-1-yl-3-(trifluoromethyl)-2,4-dihydropyrrole is FC(F)(F)C1(c2cc(Cl)cc(Cl)c2)CN=C(c2cccc3ccccc23)C1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-5-naphthalen-1-yl-3-(trifluoromethyl)-2,4-dihydropyrrole?
The InChIKey is JWJMWQIKKIWKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F3N/c22-15-8-14(9-16(23)10-15)20(21(24,25)26)11-19(27-12-20)18-7-3-5-13-4-1-2-6-17(13)18/h1-10H,11-12H2.
What are the key properties of 3-(3,5-dichlorophenyl)-5-naphthalen-1-yl-3-(trifluoromethyl)-2,4-dihydropyrrole?
3-(3,5-dichlorophenyl)-5-naphthalen-1-yl-3-(trifluoromethyl)-2,4-dihydropyrrole has a molecular weight of 408.25 g/mol, XLogP of 6.84, 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-naphthalen-1-yl-3-(trifluoromethyl)-2,4-dihydropyrrole is sourced from PubChem (CID 141320251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).