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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Related Compounds

(4R)-4-fluoro-2-[(1R)-5-fluorocyclohexa-2,4-dien-1-yl]pyrrolidine
CID 66694342
(2S,4R)-4-fluoro-2-(5-fluorocyclohexa-2,4-dien-1-yl)pyrrolidine
CID 66695539
(2R)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine
CID 68112155
(2R)-4-methyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine
CID 70327342
1-[(1S,2S)-2-[4-(3-fluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]cyclopropyl]-N-methylmethanamine
CID 70814158
3-[(E)-2-(6-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-8-azabicyclo[3.2.1]octane
CID 70842087
N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine
CID 70842357
(2R)-2-[(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)methyl]-4-methylpyrrolidine
CID 70867666
(2R,3R)-3-ethyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine
CID 70903487
7-(3,6-Difluorocyclohexa-1,5-dien-1-yl)-2-hept-5-en-3-yl-4-methyl-1,2,3,10-tetrahydroazecine
CID 123154189
2-(4-Fluoro-3-methylcyclohex-3-en-1-yl)-3-(3-propan-2-yl-4-propylcyclohexa-1,5-dien-1-yl)pyrrolidine
CID 123157584
2-(4-Fluoro-3-methylcyclohexa-1,3-dien-1-yl)-3-(3-propan-2-yl-4-propylcyclohexen-1-yl)pyrrolidine
CID 123169673

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).