4-[5-(4-ethyl-3-methylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]-2,6-bis(trifluoromethyl)pyridine

C21H17F9N2 — CID 90955622

IUPAC4-[5-(4-ethyl-3-methylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]-2,6-bis(trifluoromethyl)pyridine
SMILESCCc1ccc(C2=NCC(c3cc(C(F)(F)F)nc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C21H17F9N2/c1-3-12-4-5-13(6-11(12)2)15-9-18(10-31-15,21(28,29)30)14-7-16(19(22,23)24)32-17(8-14)20(25,26)27/h4-8H,3,9-10H2,1-2H3
InChIKeyUGUVHFOBIGGMHU-UHFFFAOYSA-N
MW468.36 g/mol
LogP6.68
Rot. Bonds3

About 4-[5-(4-ethyl-3-methylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]-2,6-bis(trifluoromethyl)pyridine

4-[5-(4-ethyl-3-methylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]-2,6-bis(trifluoromethyl)pyridine (PubChem CID 90955622) has the molecular formula C21H17F9N2 and a molecular weight of 468.36 g/mol. Its IUPAC name is 4-[5-(4-ethyl-3-methylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]-2,6-bis(trifluoromethyl)pyridine.

Molecular Properties

Compound Name4-[5-(4-ethyl-3-methylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]-2,6-bis(trifluoromethyl)pyridine
PubChem CID90955622
Molecular FormulaC21H17F9N2
Molecular Weight468.36 g/mol
Exact Mass468.12
IUPAC Name4-[5-(4-ethyl-3-methylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]-2,6-bis(trifluoromethyl)pyridine
SMILESCCc1ccc(C2=NCC(c3cc(C(F)(F)F)nc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C21H17F9N2/c1-3-12-4-5-13(6-11(12)2)15-9-18(10-31-15,21(28,29)30)14-7-16(19(22,23)24)32-17(8-14)20(25,26)27/h4-8H,3,9-10H2,1-2H3
InChIKeyUGUVHFOBIGGMHU-UHFFFAOYSA-N
XLogP6.68
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.36
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-ethyl-3-methylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]-2,6-bis(trifluoromethyl)pyridine?
The IUPAC name of 4-[5-(4-ethyl-3-methylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]-2,6-bis(trifluoromethyl)pyridine (CID 90955622) is 4-[5-(4-ethyl-3-methylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]-2,6-bis(trifluoromethyl)pyridine.
What is the SMILES notation for 4-[5-(4-ethyl-3-methylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]-2,6-bis(trifluoromethyl)pyridine?
The canonical SMILES for 4-[5-(4-ethyl-3-methylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]-2,6-bis(trifluoromethyl)pyridine is CCc1ccc(C2=NCC(c3cc(C(F)(F)F)nc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of 4-[5-(4-ethyl-3-methylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]-2,6-bis(trifluoromethyl)pyridine?
The InChIKey is UGUVHFOBIGGMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F9N2/c1-3-12-4-5-13(6-11(12)2)15-9-18(10-31-15,21(28,29)30)14-7-16(19(22,23)24)32-17(8-14)20(25,26)27/h4-8H,3,9-10H2,1-2H3.
What are the key properties of 4-[5-(4-ethyl-3-methylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]-2,6-bis(trifluoromethyl)pyridine?
4-[5-(4-ethyl-3-methylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]-2,6-bis(trifluoromethyl)pyridine has a molecular weight of 468.36 g/mol, XLogP of 6.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-ethyl-3-methylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-yl]-2,6-bis(trifluoromethyl)pyridine is sourced from PubChem (CID 90955622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).