2-(6-fluoro-2-methoxycyclohepta-1,3,6-trien-1-yl)pyrrolidine

C12H16FNO — CID 134386201

IUPAC2-(6-fluoro-2-methoxycyclohepta-1,3,6-trien-1-yl)pyrrolidine
SMILESCOC1=C(C2CCCN2)C=C(F)CC=C1
InChIInChI=1S/C12H16FNO/c1-15-12-6-2-4-9(13)8-10(12)11-5-3-7-14-11/h2,6,8,11,14H,3-5,7H2,1H3
InChIKeyODUBINPECKQCFB-UHFFFAOYSA-N
MW209.26 g/mol
LogP2.45
Rot. Bonds2

About 2-(6-fluoro-2-methoxycyclohepta-1,3,6-trien-1-yl)pyrrolidine

2-(6-fluoro-2-methoxycyclohepta-1,3,6-trien-1-yl)pyrrolidine (PubChem CID 134386201) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is 2-(6-fluoro-2-methoxycyclohepta-1,3,6-trien-1-yl)pyrrolidine.

Molecular Properties

Compound Name2-(6-fluoro-2-methoxycyclohepta-1,3,6-trien-1-yl)pyrrolidine
PubChem CID134386201
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name2-(6-fluoro-2-methoxycyclohepta-1,3,6-trien-1-yl)pyrrolidine
SMILESCOC1=C(C2CCCN2)C=C(F)CC=C1
InChIInChI=1S/C12H16FNO/c1-15-12-6-2-4-9(13)8-10(12)11-5-3-7-14-11/h2,6,8,11,14H,3-5,7H2,1H3
InChIKeyODUBINPECKQCFB-UHFFFAOYSA-N
XLogP2.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-2-methoxycyclohepta-1,3,6-trien-1-yl)pyrrolidine?
The IUPAC name of 2-(6-fluoro-2-methoxycyclohepta-1,3,6-trien-1-yl)pyrrolidine (CID 134386201) is 2-(6-fluoro-2-methoxycyclohepta-1,3,6-trien-1-yl)pyrrolidine.
What is the SMILES notation for 2-(6-fluoro-2-methoxycyclohepta-1,3,6-trien-1-yl)pyrrolidine?
The canonical SMILES for 2-(6-fluoro-2-methoxycyclohepta-1,3,6-trien-1-yl)pyrrolidine is COC1=C(C2CCCN2)C=C(F)CC=C1.
What is the InChIKey of 2-(6-fluoro-2-methoxycyclohepta-1,3,6-trien-1-yl)pyrrolidine?
The InChIKey is ODUBINPECKQCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO/c1-15-12-6-2-4-9(13)8-10(12)11-5-3-7-14-11/h2,6,8,11,14H,3-5,7H2,1H3.
What are the key properties of 2-(6-fluoro-2-methoxycyclohepta-1,3,6-trien-1-yl)pyrrolidine?
2-(6-fluoro-2-methoxycyclohepta-1,3,6-trien-1-yl)pyrrolidine has a molecular weight of 209.26 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-2-methoxycyclohepta-1,3,6-trien-1-yl)pyrrolidine is sourced from PubChem (CID 134386201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).