6-fluoro-2-propyl-3,4,6,7,8,8a-hexahydro-2H-chromene

C12H19FO — CID 163646733

IUPAC6-fluoro-2-propyl-3,4,6,7,8,8a-hexahydro-2H-chromene
SMILESCCCC1CCC2=CC(F)CCC2O1
InChIInChI=1S/C12H19FO/c1-2-3-11-6-4-9-8-10(13)5-7-12(9)14-11/h8,10-12H,2-7H2,1H3
InChIKeyIIVVSRIURVFHMJ-UHFFFAOYSA-N
MW198.28 g/mol
LogP3.39
Rot. Bonds2

About 6-fluoro-2-propyl-3,4,6,7,8,8a-hexahydro-2H-chromene

6-fluoro-2-propyl-3,4,6,7,8,8a-hexahydro-2H-chromene (PubChem CID 163646733) has the molecular formula C12H19FO and a molecular weight of 198.28 g/mol. Its IUPAC name is 6-fluoro-2-propyl-3,4,6,7,8,8a-hexahydro-2H-chromene.

Molecular Properties

Compound Name6-fluoro-2-propyl-3,4,6,7,8,8a-hexahydro-2H-chromene
PubChem CID163646733
Molecular FormulaC12H19FO
Molecular Weight198.28 g/mol
Exact Mass198.14
IUPAC Name6-fluoro-2-propyl-3,4,6,7,8,8a-hexahydro-2H-chromene
SMILESCCCC1CCC2=CC(F)CCC2O1
InChIInChI=1S/C12H19FO/c1-2-3-11-6-4-9-8-10(13)5-7-12(9)14-11/h8,10-12H,2-7H2,1H3
InChIKeyIIVVSRIURVFHMJ-UHFFFAOYSA-N
XLogP3.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.28
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,4S,4aS,8aR)-4,7-dimethyl-2-(2-methylprop-1-enyl)-3,4,4a,5,6,8a-hexahydro-2H-chromene
CID 100982633
(2S,4S,4aS,8aS)-4,7-dimethyl-2-(2-methylprop-1-enyl)-3,4,4a,5,6,8a-hexahydro-2H-chromene
CID 15484403
3,4,6,7,8,8a-Hexahydro-2H-1-benzopyran
CID 66577467
11-Methyl-13-oxatricyclo[8.2.1.02,9]trideca-2(9),11-diene
CID 13788556
(2R,6R)-2-(2-methylprop-1-enyl)-6-pentyloxane
CID 101500817
4-Ethyl-2-heptyl-2,5-dihydrofuran
CID 57702334
(2S)-2-(2-methylprop-1-enyl)oxane
CID 89005709
2-(Cyclohexen-1-yl)-2-fluoro-1,4-dioxane
CID 57233955
3-Heptan-4-yloxy-1-(2,2,2-trifluoroethyl)cyclohexene
CID 68341269
4,4-Difluoro-7-methyl-3-(trifluoromethyl)-1,3,5,6-tetrahydroisochromene
CID 71083788
9-fluoro-3,8-dimethyl-3,4,4a,5,6,9,10,10b-octahydro-2H-benzo[h]chromene
CID 71170261
1-Ethyl-2,3,5,6-tetrafluoro-4-hex-2-enoxycyclohexene
CID 90967116

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-propyl-3,4,6,7,8,8a-hexahydro-2H-chromene?
The IUPAC name of 6-fluoro-2-propyl-3,4,6,7,8,8a-hexahydro-2H-chromene (CID 163646733) is 6-fluoro-2-propyl-3,4,6,7,8,8a-hexahydro-2H-chromene.
What is the SMILES notation for 6-fluoro-2-propyl-3,4,6,7,8,8a-hexahydro-2H-chromene?
The canonical SMILES for 6-fluoro-2-propyl-3,4,6,7,8,8a-hexahydro-2H-chromene is CCCC1CCC2=CC(F)CCC2O1.
What is the InChIKey of 6-fluoro-2-propyl-3,4,6,7,8,8a-hexahydro-2H-chromene?
The InChIKey is IIVVSRIURVFHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO/c1-2-3-11-6-4-9-8-10(13)5-7-12(9)14-11/h8,10-12H,2-7H2,1H3.
What are the key properties of 6-fluoro-2-propyl-3,4,6,7,8,8a-hexahydro-2H-chromene?
6-fluoro-2-propyl-3,4,6,7,8,8a-hexahydro-2H-chromene has a molecular weight of 198.28 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-propyl-3,4,6,7,8,8a-hexahydro-2H-chromene is sourced from PubChem (CID 163646733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).