2-[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]-4-methylpyrrolidine

C13H19F2N — CID 145012032

IUPAC2-[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]-4-methylpyrrolidine
SMILESCC1CNC(C2C=CC(C(C)(F)F)=CC2)C1
InChIInChI=1S/C13H19F2N/c1-9-7-12(16-8-9)10-3-5-11(6-4-10)13(2,14)15/h3,5-6,9-10,12,16H,4,7-8H2,1-2H3
InChIKeyRWEODIUMSUYCKU-UHFFFAOYSA-N
MW227.30 g/mol
LogP3.14
Rot. Bonds2

About 2-[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]-4-methylpyrrolidine

2-[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]-4-methylpyrrolidine (PubChem CID 145012032) has the molecular formula C13H19F2N and a molecular weight of 227.30 g/mol. Its IUPAC name is 2-[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]-4-methylpyrrolidine.

Molecular Properties

Compound Name2-[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]-4-methylpyrrolidine
PubChem CID145012032
Molecular FormulaC13H19F2N
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2-[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]-4-methylpyrrolidine
SMILESCC1CNC(C2C=CC(C(C)(F)F)=CC2)C1
InChIInChI=1S/C13H19F2N/c1-9-7-12(16-8-9)10-3-5-11(6-4-10)13(2,14)15/h3,5-6,9-10,12,16H,4,7-8H2,1-2H3
InChIKeyRWEODIUMSUYCKU-UHFFFAOYSA-N
XLogP3.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]-4-methylpyrrolidine?
The IUPAC name of 2-[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]-4-methylpyrrolidine (CID 145012032) is 2-[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]-4-methylpyrrolidine.
What is the SMILES notation for 2-[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]-4-methylpyrrolidine?
The canonical SMILES for 2-[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]-4-methylpyrrolidine is CC1CNC(C2C=CC(C(C)(F)F)=CC2)C1.
What is the InChIKey of 2-[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]-4-methylpyrrolidine?
The InChIKey is RWEODIUMSUYCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N/c1-9-7-12(16-8-9)10-3-5-11(6-4-10)13(2,14)15/h3,5-6,9-10,12,16H,4,7-8H2,1-2H3.
What are the key properties of 2-[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]-4-methylpyrrolidine?
2-[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]-4-methylpyrrolidine has a molecular weight of 227.30 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]-4-methylpyrrolidine is sourced from PubChem (CID 145012032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).