2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol

C16H27F3O3 — CID 144775091

IUPAC2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol
SMILESCC1CCC2CCCC(C(C)C(O)OCC(F)(F)F)C2CO1
InChIInChI=1S/C16H27F3O3/c1-10-6-7-12-4-3-5-13(14(12)8-21-10)11(2)15(20)22-9-16(17,18)19/h10-15,20H,3-9H2,1-2H3
InChIKeyQKOHJYVUZXHNBF-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.75
Rot. Bonds4

About 2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol

2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol (PubChem CID 144775091) has the molecular formula C16H27F3O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol.

Molecular Properties

Compound Name2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol
PubChem CID144775091
Molecular FormulaC16H27F3O3
Molecular Weight324.38 g/mol
Exact Mass324.19
IUPAC Name2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol
SMILESCC1CCC2CCCC(C(C)C(O)OCC(F)(F)F)C2CO1
InChIInChI=1S/C16H27F3O3/c1-10-6-7-12-4-3-5-13(14(12)8-21-10)11(2)15(20)22-9-16(17,18)19/h10-15,20H,3-9H2,1-2H3
InChIKeyQKOHJYVUZXHNBF-UHFFFAOYSA-N
XLogP3.75
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol with MolForge

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Related Compounds

2-[3-Butan-2-yl-5-[2-(1-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 21053311
[4-Methyl-3-(trifluoromethyl)cyclohexyl]-propoxymethanol
CID 123426731
(3S)-9-[(2R)-1-hydroxy-1-(2,2,2-trifluoroethoxy)propan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol
CID 129215127
(3R,3aS,4R,5S,7aR)-6,6-difluoro-4-(hydroxymethyl)-3,5-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-2-benzofuran-1-ol
CID 134180271
ethane;(2R)-2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol
CID 144775089
4,12-Dimethyl-3-(2,2,2-trifluoroethoxy)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane
CID 156554509
(5S)-4,12-dimethyl-3-(2,2,2-trifluoroethoxy)-2,13-dioxatricyclo[7.4.1.05,14]tetradecane
CID 167212854
(2R)-2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol
CID 144775090
(1S,2R)-1-methoxy-2-[(3S)-3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl]propan-1-ol
CID 71084265
(3S)-9-[(2R)-1-(cyclohexylmethoxy)-1-hydroxypropan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol
CID 129215073
(3S)-9-(1-hydroxy-1-methoxypropan-2-yl)-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol
CID 129215083
(3S)-9-[(2R)-1-hydroxy-1-(2-methylcyclopentyl)oxypropan-2-yl]-3-methyl-4,5,5a,6,7,8,9,9a-octahydro-1H-benzo[c]oxepin-3-ol
CID 129215113

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol?
The IUPAC name of 2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol (CID 144775091) is 2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol.
What is the SMILES notation for 2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol?
The canonical SMILES for 2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol is CC1CCC2CCCC(C(C)C(O)OCC(F)(F)F)C2CO1.
What is the InChIKey of 2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol?
The InChIKey is QKOHJYVUZXHNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3O3/c1-10-6-7-12-4-3-5-13(14(12)8-21-10)11(2)15(20)22-9-16(17,18)19/h10-15,20H,3-9H2,1-2H3.
What are the key properties of 2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol?
2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol has a molecular weight of 324.38 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[c]oxepin-9-yl)-1-(2,2,2-trifluoroethoxy)propan-1-ol is sourced from PubChem (CID 144775091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).