3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-methylpyrrolidin-3-ol

C13H18FNO — CID 143276816

IUPAC3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-methylpyrrolidin-3-ol
SMILESCN1CCC(O)(CC2=CC=CC(F)C=C2)C1
InChIInChI=1S/C13H18FNO/c1-15-8-7-13(16,10-15)9-11-3-2-4-12(14)6-5-11/h2-6,12,16H,7-10H2,1H3
InChIKeySLTKRNFRMZRQDN-UHFFFAOYSA-N
MW223.29 g/mol
LogP1.83
Rot. Bonds2

About 3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-methylpyrrolidin-3-ol

3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-methylpyrrolidin-3-ol (PubChem CID 143276816) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is 3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-methylpyrrolidin-3-ol
PubChem CID143276816
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-methylpyrrolidin-3-ol
SMILESCN1CCC(O)(CC2=CC=CC(F)C=C2)C1
InChIInChI=1S/C13H18FNO/c1-15-8-7-13(16,10-15)9-11-3-2-4-12(14)6-5-11/h2-6,12,16H,7-10H2,1H3
InChIKeySLTKRNFRMZRQDN-UHFFFAOYSA-N
XLogP1.83
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-methylpyrrolidin-3-ol?
The IUPAC name of 3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-methylpyrrolidin-3-ol (CID 143276816) is 3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-methylpyrrolidin-3-ol.
What is the SMILES notation for 3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-methylpyrrolidin-3-ol?
The canonical SMILES for 3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-methylpyrrolidin-3-ol is CN1CCC(O)(CC2=CC=CC(F)C=C2)C1.
What is the InChIKey of 3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-methylpyrrolidin-3-ol?
The InChIKey is SLTKRNFRMZRQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO/c1-15-8-7-13(16,10-15)9-11-3-2-4-12(14)6-5-11/h2-6,12,16H,7-10H2,1H3.
What are the key properties of 3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-methylpyrrolidin-3-ol?
3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-methylpyrrolidin-3-ol has a molecular weight of 223.29 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 143276816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).