2,2,2-trifluoro-1-[[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methoxy]ethanol

C18H31F3O4 — CID 154530749

IUPAC2,2,2-trifluoro-1-[[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methoxy]ethanol
SMILESCCCC1COC(CCC2CCC(COC(O)C(F)(F)F)CC2)OC1
InChIInChI=1S/C18H31F3O4/c1-2-3-15-11-23-16(24-12-15)9-8-13-4-6-14(7-5-13)10-25-17(22)18(19,20)21/h13-17,22H,2-12H2,1H3
InChIKeyKTXQXBXGFUGDJQ-UHFFFAOYSA-N
MW368.44 g/mol
LogP4.26
Rot. Bonds8

About 2,2,2-trifluoro-1-[[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methoxy]ethanol

2,2,2-trifluoro-1-[[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methoxy]ethanol (PubChem CID 154530749) has the molecular formula C18H31F3O4 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methoxy]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methoxy]ethanol
PubChem CID154530749
Molecular FormulaC18H31F3O4
Molecular Weight368.44 g/mol
Exact Mass368.22
IUPAC Name2,2,2-trifluoro-1-[[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methoxy]ethanol
SMILESCCCC1COC(CCC2CCC(COC(O)C(F)(F)F)CC2)OC1
InChIInChI=1S/C18H31F3O4/c1-2-3-15-11-23-16(24-12-15)9-8-13-4-6-14(7-5-13)10-25-17(22)18(19,20)21/h13-17,22H,2-12H2,1H3
InChIKeyKTXQXBXGFUGDJQ-UHFFFAOYSA-N
XLogP4.26
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-dipropyl-1,3-dioxane
CID 21043213
2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane
CID 20599508
5-[2-(4-propylcyclohexyl)ethyl]-2-(1,3,3,3-tetrafluoroprop-1-enyl)-1,3-dioxane
CID 123381650
2-[2-[4-(4-fluorocyclohex-3-en-1-yl)cyclohexyl]ethyl]-5-propyl-1,3-dioxane
CID 22876109
2-tert-butyl-5-propyl-1,3-dioxane
CID 152649070
2-propyl-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 22910604
2,2-difluoro-5-[2-(4-propylcyclohexyl)ethyl]-1,3-dioxane
CID 59875976
CID 59269076
CID 59269076
1-ethoxy-2,2,2-trifluoroethanol
CID 9897
2-[2-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656593
1,4-dipropylcyclohexane;pentane
CID 90867354
2-[4-[2-(5-but-3-enyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]ethyl 2,2-difluoroacetate
CID 20614981

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methoxy]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methoxy]ethanol (CID 154530749) is 2,2,2-trifluoro-1-[[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methoxy]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methoxy]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methoxy]ethanol is CCCC1COC(CCC2CCC(COC(O)C(F)(F)F)CC2)OC1.
What is the InChIKey of 2,2,2-trifluoro-1-[[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methoxy]ethanol?
The InChIKey is KTXQXBXGFUGDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F3O4/c1-2-3-15-11-23-16(24-12-15)9-8-13-4-6-14(7-5-13)10-25-17(22)18(19,20)21/h13-17,22H,2-12H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methoxy]ethanol?
2,2,2-trifluoro-1-[[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methoxy]ethanol has a molecular weight of 368.44 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[[4-[2-(5-propyl-1,3-dioxan-2-yl)ethyl]cyclohexyl]methoxy]ethanol is sourced from PubChem (CID 154530749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).