2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane

C16H23FO — CID 134408167

IUPAC2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane
SMILESCCCC1CCCC(C2=CCC=C(C)C(F)=C2)O1
InChIInChI=1S/C16H23FO/c1-3-6-14-9-5-10-16(18-14)13-8-4-7-12(2)15(17)11-13/h7-8,11,14,16H,3-6,9-10H2,1-2H3
InChIKeyGRIHWDIBMTWRAJ-UHFFFAOYSA-N
MW250.36 g/mol
LogP4.85
Rot. Bonds3

About 2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane

2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane (PubChem CID 134408167) has the molecular formula C16H23FO and a molecular weight of 250.36 g/mol. Its IUPAC name is 2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane.

Molecular Properties

Compound Name2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane
PubChem CID134408167
Molecular FormulaC16H23FO
Molecular Weight250.36 g/mol
Exact Mass250.17
IUPAC Name2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane
SMILESCCCC1CCCC(C2=CCC=C(C)C(F)=C2)O1
InChIInChI=1S/C16H23FO/c1-3-6-14-9-5-10-16(18-14)13-8-4-7-12(2)15(17)11-13/h7-8,11,14,16H,3-6,9-10H2,1-2H3
InChIKeyGRIHWDIBMTWRAJ-UHFFFAOYSA-N
XLogP4.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-fluoro-2-propyl-3,4,6,7,8,8a-hexahydro-2H-chromene
CID 163646733
3-butyl-4-[(3E)-3-ethylidenehept-1-en-2-yl]-2-methyl-2,5-dihydrofuran
CID 11832235
(2R,6R)-2-(2-methylprop-1-enyl)-6-pentyloxane
CID 101500817
3-Heptan-4-yloxy-1-(2,2,2-trifluoroethyl)cyclohexene
CID 68341269
5-Butyl-1-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene
CID 87864987
(3S,5S)-5-ethenyl-2-[(4R)-4-fluorocyclohexen-1-yl]-1-methyl-3-propan-2-yloxycyclohexene
CID 118018328
2-[[(5S)-decan-5-yl]oxymethyl]-5-fluorocyclohexa-1,3-diene
CID 122432431
(6S)-1-[(E,4S,7S)-8-fluoro-7-methylundec-8-en-4-yl]-6-methoxy-3-methylcyclohexa-1,3-diene
CID 131969443
(2S)-2-(2-fluoro-5-methylcyclohexa-1,3-dien-1-yl)oxane
CID 132080865
1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[1-(2-methylpropoxy)ethyl]cyclohexa-1,3-diene
CID 143772400
2-fluoro-4-[(3Z)-7-fluoro-5,6-dimethylideneocta-1,3,7-trien-2-yl]-1-(1-methoxyethyl)cyclohexa-1,3-diene
CID 143772912
(2E,3Z)-2-ethylidene-3-(2-fluoroethylidene)-6-propyloxane
CID 144232410

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane?
The IUPAC name of 2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane (CID 134408167) is 2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane.
What is the SMILES notation for 2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane?
The canonical SMILES for 2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane is CCCC1CCCC(C2=CCC=C(C)C(F)=C2)O1.
What is the InChIKey of 2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane?
The InChIKey is GRIHWDIBMTWRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO/c1-3-6-14-9-5-10-16(18-14)13-8-4-7-12(2)15(17)11-13/h7-8,11,14,16H,3-6,9-10H2,1-2H3.
What are the key properties of 2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane?
2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane has a molecular weight of 250.36 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)-6-propyloxane is sourced from PubChem (CID 134408167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).