1-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)pyrrolidine

C11H16FN — CID 139317881

IUPAC1-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)pyrrolidine
SMILESCC1=CC(N2CCCC2)=CCC1F
InChIInChI=1S/C11H16FN/c1-9-8-10(4-5-11(9)12)13-6-2-3-7-13/h4,8,11H,2-3,5-7H2,1H3
InChIKeyHVLDEDDJNNSZFI-UHFFFAOYSA-N
MW181.25 g/mol
LogP2.65
Rot. Bonds1

About 1-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)pyrrolidine

1-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)pyrrolidine (PubChem CID 139317881) has the molecular formula C11H16FN and a molecular weight of 181.25 g/mol. Its IUPAC name is 1-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)pyrrolidine.

Molecular Properties

Compound Name1-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)pyrrolidine
PubChem CID139317881
Molecular FormulaC11H16FN
Molecular Weight181.25 g/mol
Exact Mass181.13
IUPAC Name1-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)pyrrolidine
SMILESCC1=CC(N2CCCC2)=CCC1F
InChIInChI=1S/C11H16FN/c1-9-8-10(4-5-11(9)12)13-6-2-3-7-13/h4,8,11H,2-3,5-7H2,1H3
InChIKeyHVLDEDDJNNSZFI-UHFFFAOYSA-N
XLogP2.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)pyrrolidine?
The IUPAC name of 1-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)pyrrolidine (CID 139317881) is 1-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)pyrrolidine.
What is the SMILES notation for 1-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)pyrrolidine?
The canonical SMILES for 1-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)pyrrolidine is CC1=CC(N2CCCC2)=CCC1F.
What is the InChIKey of 1-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)pyrrolidine?
The InChIKey is HVLDEDDJNNSZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN/c1-9-8-10(4-5-11(9)12)13-6-2-3-7-13/h4,8,11H,2-3,5-7H2,1H3.
What are the key properties of 1-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)pyrrolidine?
1-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)pyrrolidine has a molecular weight of 181.25 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)pyrrolidine is sourced from PubChem (CID 139317881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).