2-(5-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrrolidine

C12H18FN — CID 123245342

IUPAC2-(5-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrrolidine
SMILESCC1=CC=C(C2CCCN2C)CC1F
InChIInChI=1S/C12H18FN/c1-9-5-6-10(8-11(9)13)12-4-3-7-14(12)2/h5-6,11-12H,3-4,7-8H2,1-2H3
InChIKeySZVZYHWOZPFEAN-UHFFFAOYSA-N
MW195.28 g/mol
LogP2.70
Rot. Bonds1

About 2-(5-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrrolidine

2-(5-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrrolidine (PubChem CID 123245342) has the molecular formula C12H18FN and a molecular weight of 195.28 g/mol. Its IUPAC name is 2-(5-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrrolidine.

Molecular Properties

Compound Name2-(5-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrrolidine
PubChem CID123245342
Molecular FormulaC12H18FN
Molecular Weight195.28 g/mol
Exact Mass195.14
IUPAC Name2-(5-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrrolidine
SMILESCC1=CC=C(C2CCCN2C)CC1F
InChIInChI=1S/C12H18FN/c1-9-5-6-10(8-11(9)13)12-4-3-7-14(12)2/h5-6,11-12H,3-4,7-8H2,1-2H3
InChIKeySZVZYHWOZPFEAN-UHFFFAOYSA-N
XLogP2.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrrolidine?
The IUPAC name of 2-(5-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrrolidine (CID 123245342) is 2-(5-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrrolidine.
What is the SMILES notation for 2-(5-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrrolidine?
The canonical SMILES for 2-(5-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrrolidine is CC1=CC=C(C2CCCN2C)CC1F.
What is the InChIKey of 2-(5-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrrolidine?
The InChIKey is SZVZYHWOZPFEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN/c1-9-5-6-10(8-11(9)13)12-4-3-7-14(12)2/h5-6,11-12H,3-4,7-8H2,1-2H3.
What are the key properties of 2-(5-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrrolidine?
2-(5-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrrolidine has a molecular weight of 195.28 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrrolidine is sourced from PubChem (CID 123245342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).