2-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-1,3-dioxane

C18H20F6O3 — CID 122502000

IUPAC2-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-1,3-dioxane
SMILESFc1cc(OC(F)(F)C2CCC(C3OCCCO3)CC2)ccc1C(F)(F)F
InChIInChI=1S/C18H20F6O3/c19-15-10-13(6-7-14(15)17(20,21)22)27-18(23,24)12-4-2-11(3-5-12)16-25-8-1-9-26-16/h6-7,10-12,16H,1-5,8-9H2
InChIKeyMEJUMRSKCAUIRK-UHFFFAOYSA-N
MW398.34 g/mol
LogP5.39
Rot. Bonds4

About 2-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-1,3-dioxane

2-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-1,3-dioxane (PubChem CID 122502000) has the molecular formula C18H20F6O3 and a molecular weight of 398.34 g/mol. Its IUPAC name is 2-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-1,3-dioxane
PubChem CID122502000
Molecular FormulaC18H20F6O3
Molecular Weight398.34 g/mol
Exact Mass398.13
IUPAC Name2-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-1,3-dioxane
SMILESFc1cc(OC(F)(F)C2CCC(C3OCCCO3)CC2)ccc1C(F)(F)F
InChIInChI=1S/C18H20F6O3/c19-15-10-13(6-7-14(15)17(20,21)22)27-18(23,24)12-4-2-11(3-5-12)16-25-8-1-9-26-16/h6-7,10-12,16H,1-5,8-9H2
InChIKeyMEJUMRSKCAUIRK-UHFFFAOYSA-N
XLogP5.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.34
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-1,3-dioxane with MolForge

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Related Compounds

Tetrahydro-2-(4-methylphenoxy)-2H-pyran
CID 114531
Benzene, 1-ethoxy-2,3-difluoro-4-((trans,trans)-4'-propyl(1,1'-bicyclohexyl)-4-yl)-
CID 11417199
Benzene, 1-ethoxy-2,3-difluoro-4-(trans-4-propylcyclohexyl)-
CID 19103501
3cHcHe2OdFP
CID 11462604
1-Butoxy-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 22184028
Benzene, 1-ethoxy-2,3-difluoro-4-(trans-4-pentylcyclohexyl)-
CID 17884194
Benzene, 2,3-difluoro-1-propoxy-4-[(trans,trans)-4'-propyl[1,1'-bicyclohexyl]-4-yl]-
CID 58471750
2-[(4-Phenoxyphenyl)methoxy]oxane
CID 10779416
2-[2-(4-Benzylphenoxy)ethoxy]oxane
CID 10781413
5cHcHe2OdFP
CID 10293792
tFPO-CF2-3PycH
CID 10476422
4cHEt2OdFP
CID 19103514

Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-1,3-dioxane?
The IUPAC name of 2-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-1,3-dioxane (CID 122502000) is 2-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-1,3-dioxane?
The canonical SMILES for 2-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-1,3-dioxane is Fc1cc(OC(F)(F)C2CCC(C3OCCCO3)CC2)ccc1C(F)(F)F.
What is the InChIKey of 2-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-1,3-dioxane?
The InChIKey is MEJUMRSKCAUIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6O3/c19-15-10-13(6-7-14(15)17(20,21)22)27-18(23,24)12-4-2-11(3-5-12)16-25-8-1-9-26-16/h6-7,10-12,16H,1-5,8-9H2.
What are the key properties of 2-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-1,3-dioxane?
2-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-1,3-dioxane has a molecular weight of 398.34 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 122502000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).