3-[1,1-difluoro-2-(4-methoxycyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine

C13H19F2NO — CID 147680800

IUPAC3-[1,1-difluoro-2-(4-methoxycyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine
SMILESCOC1C=CC(CC(F)(F)C2CCNC2)=CC1
InChIInChI=1S/C13H19F2NO/c1-17-12-4-2-10(3-5-12)8-13(14,15)11-6-7-16-9-11/h2-4,11-12,16H,5-9H2,1H3
InChIKeyGPBWIKNDFVXVIH-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.52
Rot. Bonds4

About 3-[1,1-difluoro-2-(4-methoxycyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine

3-[1,1-difluoro-2-(4-methoxycyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine (PubChem CID 147680800) has the molecular formula C13H19F2NO and a molecular weight of 243.30 g/mol. Its IUPAC name is 3-[1,1-difluoro-2-(4-methoxycyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine.

Molecular Properties

Compound Name3-[1,1-difluoro-2-(4-methoxycyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine
PubChem CID147680800
Molecular FormulaC13H19F2NO
Molecular Weight243.30 g/mol
Exact Mass243.14
IUPAC Name3-[1,1-difluoro-2-(4-methoxycyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine
SMILESCOC1C=CC(CC(F)(F)C2CCNC2)=CC1
InChIInChI=1S/C13H19F2NO/c1-17-12-4-2-10(3-5-12)8-13(14,15)11-6-7-16-9-11/h2-4,11-12,16H,5-9H2,1H3
InChIKeyGPBWIKNDFVXVIH-UHFFFAOYSA-N
XLogP2.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-difluoro-4-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]pyrrolidine
CID 157032682
1-[3-Fluoro-3-methyl-4-(trifluoromethoxy)cyclohexa-1,5-dien-1-yl]-3-azabicyclo[3.1.0]hexane
CID 164084856
3-[(3E,5Z)-7-methoxyocta-3,5-dien-4-yl]pyrrolidine
CID 154930709

Frequently Asked Questions

What is the IUPAC name of 3-[1,1-difluoro-2-(4-methoxycyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine?
The IUPAC name of 3-[1,1-difluoro-2-(4-methoxycyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine (CID 147680800) is 3-[1,1-difluoro-2-(4-methoxycyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine.
What is the SMILES notation for 3-[1,1-difluoro-2-(4-methoxycyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine?
The canonical SMILES for 3-[1,1-difluoro-2-(4-methoxycyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine is COC1C=CC(CC(F)(F)C2CCNC2)=CC1.
What is the InChIKey of 3-[1,1-difluoro-2-(4-methoxycyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine?
The InChIKey is GPBWIKNDFVXVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO/c1-17-12-4-2-10(3-5-12)8-13(14,15)11-6-7-16-9-11/h2-4,11-12,16H,5-9H2,1H3.
What are the key properties of 3-[1,1-difluoro-2-(4-methoxycyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine?
3-[1,1-difluoro-2-(4-methoxycyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine has a molecular weight of 243.30 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-difluoro-2-(4-methoxycyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine is sourced from PubChem (CID 147680800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).