1-methyl-2-[(1-methylpyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole

C17H13F5N2 — CID 139048967

IUPAC1-methyl-2-[(1-methylpyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole
SMILESCn1cccc1C(c1c(F)c(F)c(F)c(F)c1F)c1cccn1C
InChIInChI=1S/C17H13F5N2/c1-23-7-3-5-9(23)11(10-6-4-8-24(10)2)12-13(18)15(20)17(22)16(21)14(12)19/h3-8,11H,1-2H3
InChIKeyOKRAQHMUMXXDEH-UHFFFAOYSA-N
MW340.30 g/mol
LogP4.24
Rot. Bonds3

About 1-methyl-2-[(1-methylpyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole

1-methyl-2-[(1-methylpyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole (PubChem CID 139048967) has the molecular formula C17H13F5N2 and a molecular weight of 340.30 g/mol. Its IUPAC name is 1-methyl-2-[(1-methylpyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole.

Molecular Properties

Compound Name1-methyl-2-[(1-methylpyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole
PubChem CID139048967
Molecular FormulaC17H13F5N2
Molecular Weight340.30 g/mol
Exact Mass340.10
IUPAC Name1-methyl-2-[(1-methylpyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole
SMILESCn1cccc1C(c1c(F)c(F)c(F)c(F)c1F)c1cccn1C
InChIInChI=1S/C17H13F5N2/c1-23-7-3-5-9(23)11(10-6-4-8-24(10)2)12-13(18)15(20)17(22)16(21)14(12)19/h3-8,11H,1-2H3
InChIKeyOKRAQHMUMXXDEH-UHFFFAOYSA-N
XLogP4.24
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Triprolidine
CID 5282443
Pheniramine
CID 4761
Nicotyrine
CID 10249
4-(2-(4-fluorophenyl)-5-(1-methylpiperidine-4-yl)-1H-pyrrol-3-yl)pyridine
CID 500899
1-methyl-N,N-dimethyltryptamine
CID 25927
6,7-Diphenyl-2,3-dihydro-1H-pyrrolizine
CID 155766
5-(1-Methyl-pyrrolidin-2-yl)-2-phenethyl-pyridine
CID 11644688
benzyl(methyl)[(1-methyl-1H-pyrrol-2-yl)methyl]amine
CID 11806071
5-Ethyl-2-(2-pyrrolidin-1-ylethyl)pyridine
CID 44456496
5-Fluoro-1-(4-fluoro-phenyl)-3-(1-methyl-1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole
CID 15006441
4-[5-(1-Ethyl-piperidin-4-yl)-2-(4-fluoro-phenyl)-1H-pyrrol-3-yl]-pyridine
CID 15550445
Lopac-P-6902
CID 667440

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(1-methylpyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole?
The IUPAC name of 1-methyl-2-[(1-methylpyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole (CID 139048967) is 1-methyl-2-[(1-methylpyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole.
What is the SMILES notation for 1-methyl-2-[(1-methylpyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole?
The canonical SMILES for 1-methyl-2-[(1-methylpyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole is Cn1cccc1C(c1c(F)c(F)c(F)c(F)c1F)c1cccn1C.
What is the InChIKey of 1-methyl-2-[(1-methylpyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole?
The InChIKey is OKRAQHMUMXXDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F5N2/c1-23-7-3-5-9(23)11(10-6-4-8-24(10)2)12-13(18)15(20)17(22)16(21)14(12)19/h3-8,11H,1-2H3.
What are the key properties of 1-methyl-2-[(1-methylpyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole?
1-methyl-2-[(1-methylpyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole has a molecular weight of 340.30 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(1-methylpyrrol-2-yl)-(2,3,4,5,6-pentafluorophenyl)methyl]pyrrole is sourced from PubChem (CID 139048967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).