3,3-difluoro-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine

C12H17F2N — CID 139317773

IUPAC3,3-difluoro-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine
SMILESCC1=CCC(CN2CCC(F)(F)C2)C=C1
InChIInChI=1S/C12H17F2N/c1-10-2-4-11(5-3-10)8-15-7-6-12(13,14)9-15/h2-4,11H,5-9H2,1H3
InChIKeyLLOHORPZQOKERD-UHFFFAOYSA-N
MW213.27 g/mol
LogP2.85
Rot. Bonds2

About 3,3-difluoro-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine

3,3-difluoro-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine (PubChem CID 139317773) has the molecular formula C12H17F2N and a molecular weight of 213.27 g/mol. Its IUPAC name is 3,3-difluoro-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name3,3-difluoro-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine
PubChem CID139317773
Molecular FormulaC12H17F2N
Molecular Weight213.27 g/mol
Exact Mass213.13
IUPAC Name3,3-difluoro-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine
SMILESCC1=CCC(CN2CCC(F)(F)C2)C=C1
InChIInChI=1S/C12H17F2N/c1-10-2-4-11(5-3-10)8-15-7-6-12(13,14)9-15/h2-4,11H,5-9H2,1H3
InChIKeyLLOHORPZQOKERD-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine?
The IUPAC name of 3,3-difluoro-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine (CID 139317773) is 3,3-difluoro-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine.
What is the SMILES notation for 3,3-difluoro-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine?
The canonical SMILES for 3,3-difluoro-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine is CC1=CCC(CN2CCC(F)(F)C2)C=C1.
What is the InChIKey of 3,3-difluoro-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine?
The InChIKey is LLOHORPZQOKERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N/c1-10-2-4-11(5-3-10)8-15-7-6-12(13,14)9-15/h2-4,11H,5-9H2,1H3.
What are the key properties of 3,3-difluoro-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine?
3,3-difluoro-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine has a molecular weight of 213.27 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine is sourced from PubChem (CID 139317773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).