1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methoxy-4-methylpyrrolidine

C13H19F2NO — CID 145106060

IUPAC1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methoxy-4-methylpyrrolidine
SMILESCOC1CN(CC2=C(F)CCC=C2F)CC1C
InChIInChI=1S/C13H19F2NO/c1-9-6-16(8-13(9)17-2)7-10-11(14)4-3-5-12(10)15/h4,9,13H,3,5-8H2,1-2H3
InChIKeyCVUQTCBCYRCTMQ-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.82
Rot. Bonds3

About 1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methoxy-4-methylpyrrolidine

1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methoxy-4-methylpyrrolidine (PubChem CID 145106060) has the molecular formula C13H19F2NO and a molecular weight of 243.30 g/mol. Its IUPAC name is 1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methoxy-4-methylpyrrolidine.

Molecular Properties

Compound Name1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methoxy-4-methylpyrrolidine
PubChem CID145106060
Molecular FormulaC13H19F2NO
Molecular Weight243.30 g/mol
Exact Mass243.14
IUPAC Name1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methoxy-4-methylpyrrolidine
SMILESCOC1CN(CC2=C(F)CCC=C2F)CC1C
InChIInChI=1S/C13H19F2NO/c1-9-6-16(8-13(9)17-2)7-10-11(14)4-3-5-12(10)15/h4,9,13H,3,5-8H2,1-2H3
InChIKeyCVUQTCBCYRCTMQ-UHFFFAOYSA-N
XLogP2.82
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methoxy-4-methylpyrrolidine?
The IUPAC name of 1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methoxy-4-methylpyrrolidine (CID 145106060) is 1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methoxy-4-methylpyrrolidine.
What is the SMILES notation for 1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methoxy-4-methylpyrrolidine?
The canonical SMILES for 1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methoxy-4-methylpyrrolidine is COC1CN(CC2=C(F)CCC=C2F)CC1C.
What is the InChIKey of 1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methoxy-4-methylpyrrolidine?
The InChIKey is CVUQTCBCYRCTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO/c1-9-6-16(8-13(9)17-2)7-10-11(14)4-3-5-12(10)15/h4,9,13H,3,5-8H2,1-2H3.
What are the key properties of 1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methoxy-4-methylpyrrolidine?
1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methoxy-4-methylpyrrolidine has a molecular weight of 243.30 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-3-methoxy-4-methylpyrrolidine is sourced from PubChem (CID 145106060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).