2-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(2,6-difluorocyclohexa-1,3-dien-1-yl)-3-methyl-3,4-dihydro-2H-pyrrole

C17H18ClF2N — CID 163990145

IUPAC2-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(2,6-difluorocyclohexa-1,3-dien-1-yl)-3-methyl-3,4-dihydro-2H-pyrrole
SMILESCC1CC(C2=C(F)C=CCC2F)=NC1C1C=CC(Cl)=CC1
InChIInChI=1S/C17H18ClF2N/c1-10-9-15(16-13(19)3-2-4-14(16)20)21-17(10)11-5-7-12(18)8-6-11/h2-3,5,7-8,10-11,14,17H,4,6,9H2,1H3
InChIKeyTZWOMIUWFGQTCC-UHFFFAOYSA-N
MW309.79 g/mol
LogP5.06
Rot. Bonds2

About 2-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(2,6-difluorocyclohexa-1,3-dien-1-yl)-3-methyl-3,4-dihydro-2H-pyrrole

2-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(2,6-difluorocyclohexa-1,3-dien-1-yl)-3-methyl-3,4-dihydro-2H-pyrrole (PubChem CID 163990145) has the molecular formula C17H18ClF2N and a molecular weight of 309.79 g/mol. Its IUPAC name is 2-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(2,6-difluorocyclohexa-1,3-dien-1-yl)-3-methyl-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name2-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(2,6-difluorocyclohexa-1,3-dien-1-yl)-3-methyl-3,4-dihydro-2H-pyrrole
PubChem CID163990145
Molecular FormulaC17H18ClF2N
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name2-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(2,6-difluorocyclohexa-1,3-dien-1-yl)-3-methyl-3,4-dihydro-2H-pyrrole
SMILESCC1CC(C2=C(F)C=CCC2F)=NC1C1C=CC(Cl)=CC1
InChIInChI=1S/C17H18ClF2N/c1-10-9-15(16-13(19)3-2-4-14(16)20)21-17(10)11-5-7-12(18)8-6-11/h2-3,5,7-8,10-11,14,17H,4,6,9H2,1H3
InChIKeyTZWOMIUWFGQTCC-UHFFFAOYSA-N
XLogP5.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.79
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(2,6-difluorocyclohexa-1,3-dien-1-yl)-3-methyl-3,4-dihydro-2H-pyrrole with MolForge

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Related Compounds

4-(3-fluoro-4-methylcyclopenta-1,4-dien-1-yl)-N-[2-propylimino-1-(2,3,4,5-tetrahydropyridin-3-yl)ethyl]cyclohex-2-en-1-imine
CID 123345292
2-butyl-7-(4,4-difluorocycloheptyl)-5-methyl-7aH-indole
CID 129066302
[(4E,5Z)-4-ethylidene-7-methyl-3-methylideneocta-5,7-dienyl]cyclohexane;5-[3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2,3-dihydropyridine
CID 143484811
(Z,3E)-3-(1-chloro-2-methylprop-2-enylidene)-6-(3,3-difluorocyclohexyl)-N-methylhept-4-en-2-imine
CID 169680290
3-(2-propan-2-ylbut-3-enyl)-5-(4-propylcyclohexa-1,3-dien-1-yl)-3,4-dihydro-2H-pyrrole
CID 134591386
2-(1,2,4a,5,6,8a-hexahydronaphthalen-1-yl)-5-cyclohexa-2,4-dien-1-yl-3-propan-2-yl-2H-pyrrole
CID 156316015
2-cyclohexa-1,5-dien-1-yl-4-propan-2-yl-5-(3,4,7,8-tetrahydronaphthalen-1-yl)-3,4-dihydro-2H-pyrrole
CID 156316024
6-(6-Methylcyclohexa-1,3-dien-1-yl)-2,3,4,5-tetrahydropyridine
CID 143153326

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(2,6-difluorocyclohexa-1,3-dien-1-yl)-3-methyl-3,4-dihydro-2H-pyrrole?
The IUPAC name of 2-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(2,6-difluorocyclohexa-1,3-dien-1-yl)-3-methyl-3,4-dihydro-2H-pyrrole (CID 163990145) is 2-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(2,6-difluorocyclohexa-1,3-dien-1-yl)-3-methyl-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 2-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(2,6-difluorocyclohexa-1,3-dien-1-yl)-3-methyl-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 2-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(2,6-difluorocyclohexa-1,3-dien-1-yl)-3-methyl-3,4-dihydro-2H-pyrrole is CC1CC(C2=C(F)C=CCC2F)=NC1C1C=CC(Cl)=CC1.
What is the InChIKey of 2-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(2,6-difluorocyclohexa-1,3-dien-1-yl)-3-methyl-3,4-dihydro-2H-pyrrole?
The InChIKey is TZWOMIUWFGQTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2N/c1-10-9-15(16-13(19)3-2-4-14(16)20)21-17(10)11-5-7-12(18)8-6-11/h2-3,5,7-8,10-11,14,17H,4,6,9H2,1H3.
What are the key properties of 2-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(2,6-difluorocyclohexa-1,3-dien-1-yl)-3-methyl-3,4-dihydro-2H-pyrrole?
2-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(2,6-difluorocyclohexa-1,3-dien-1-yl)-3-methyl-3,4-dihydro-2H-pyrrole has a molecular weight of 309.79 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorocyclohexa-2,4-dien-1-yl)-5-(2,6-difluorocyclohexa-1,3-dien-1-yl)-3-methyl-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 163990145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).