5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-amine

C20H17Cl2F3N2 — CID 58200136

IUPAC5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-amine
SMILESNC1CCc2cc(C3=NCC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21
InChIInChI=1S/C20H17Cl2F3N2/c21-14-6-13(7-15(22)8-14)19(20(23,24)25)9-18(27-10-19)12-1-3-16-11(5-12)2-4-17(16)26/h1,3,5-8,17H,2,4,9-10,26H2
InChIKeyOEDMGCJNFVWAOI-UHFFFAOYSA-N
MW413.27 g/mol
LogP5.63
Rot. Bonds2

About 5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-amine

5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-amine (PubChem CID 58200136) has the molecular formula C20H17Cl2F3N2 and a molecular weight of 413.27 g/mol. Its IUPAC name is 5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-amine
PubChem CID58200136
Molecular FormulaC20H17Cl2F3N2
Molecular Weight413.27 g/mol
Exact Mass412.07
IUPAC Name5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-amine
SMILESNC1CCc2cc(C3=NCC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21
InChIInChI=1S/C20H17Cl2F3N2/c21-14-6-13(7-15(22)8-14)19(20(23,24)25)9-18(27-10-19)12-1-3-16-11(5-12)2-4-17(16)26/h1,3,5-8,17H,2,4,9-10,26H2
InChIKeyOEDMGCJNFVWAOI-UHFFFAOYSA-N
XLogP5.63
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.27
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of 5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-amine (CID 58200136) is 5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for 5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for 5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-amine is NC1CCc2cc(C3=NCC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)ccc21.
What is the InChIKey of 5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-amine?
The InChIKey is OEDMGCJNFVWAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F3N2/c21-14-6-13(7-15(22)8-14)19(20(23,24)25)9-18(27-10-19)12-1-3-16-11(5-12)2-4-17(16)26/h1,3,5-8,17H,2,4,9-10,26H2.
What are the key properties of 5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-amine?
5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-amine has a molecular weight of 413.27 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 58200136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).