1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methylpyrrolidine

C12H17F2N — CID 145099978

IUPAC1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methylpyrrolidine
SMILESCC1CCN(CC2=C(F)CCC=C2F)C1
InChIInChI=1S/C12H17F2N/c1-9-5-6-15(7-9)8-10-11(13)3-2-4-12(10)14/h3,9H,2,4-8H2,1H3
InChIKeyOOQXMRZCJDOELY-UHFFFAOYSA-N
MW213.27 g/mol
LogP3.20
Rot. Bonds2

About 1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methylpyrrolidine

1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methylpyrrolidine (PubChem CID 145099978) has the molecular formula C12H17F2N and a molecular weight of 213.27 g/mol. Its IUPAC name is 1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methylpyrrolidine.

Molecular Properties

Compound Name1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methylpyrrolidine
PubChem CID145099978
Molecular FormulaC12H17F2N
Molecular Weight213.27 g/mol
Exact Mass213.13
IUPAC Name1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methylpyrrolidine
SMILESCC1CCN(CC2=C(F)CCC=C2F)C1
InChIInChI=1S/C12H17F2N/c1-9-5-6-15(7-9)8-10-11(13)3-2-4-12(10)14/h3,9H,2,4-8H2,1H3
InChIKeyOOQXMRZCJDOELY-UHFFFAOYSA-N
XLogP3.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methylpyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-(3,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-fluoropyrrolidine
CID 118618026
(3Z)-3-(1-fluoro-3-methylbut-2-enylidene)-1-methyl-4-methylidenepyrrolidine
CID 121388651
1-[(3E,5Z)-4-fluoro-2-methylidenehepta-3,5-dienyl]pyrrolidine
CID 134549535
3-methyl-N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]butan-1-amine
CID 138519067
3,3-Difluoro-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine
CID 139317773
1-[(2E)-2-ethyl-5-methylhexa-2,4-dienyl]-3,3-difluoropyrrolidine
CID 139317991
3,3-difluoro-1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine
CID 142482447
2-Methyl-1-[[4-methyl-2,6-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pyrrolidine
CID 142809291
(3Z,6Z)-3-(1,1-difluoroethyl)-1,8-dimethylcycloocta-1,3,6-triene;1-methyl-3-methylidenepyrrolidine
CID 144000470
1-[(2,6-Difluorocyclohexa-1,3-dien-1-yl)methyl]-3-ethylpyrrolidine
CID 144347110
(3R)-1-[(2E,3E)-3-fluoro-2-(fluoromethylidene)hexa-3,5-dienyl]-3-methylpyrrolidine
CID 144347563
1-[(2E,3E,5Z)-2-ethylidene-4-fluorohepta-3,5-dienyl]pyrrolidine
CID 145149534

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methylpyrrolidine?
The IUPAC name of 1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methylpyrrolidine (CID 145099978) is 1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methylpyrrolidine.
What is the SMILES notation for 1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methylpyrrolidine?
The canonical SMILES for 1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methylpyrrolidine is CC1CCN(CC2=C(F)CCC=C2F)C1.
What is the InChIKey of 1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methylpyrrolidine?
The InChIKey is OOQXMRZCJDOELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N/c1-9-5-6-15(7-9)8-10-11(13)3-2-4-12(10)14/h3,9H,2,4-8H2,1H3.
What are the key properties of 1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methylpyrrolidine?
1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methylpyrrolidine has a molecular weight of 213.27 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methylpyrrolidine is sourced from PubChem (CID 145099978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).