2-[4-(2-fluoroethyl)cyclohexyl]-5-(4-propylphenyl)-1,3-dioxane

C21H31FO2 — CID 18344179

IUPAC2-[4-(2-fluoroethyl)cyclohexyl]-5-(4-propylphenyl)-1,3-dioxane
SMILESCCCc1ccc(C2COC(C3CCC(CCF)CC3)OC2)cc1
InChIInChI=1S/C21H31FO2/c1-2-3-16-4-8-18(9-5-16)20-14-23-21(24-15-20)19-10-6-17(7-11-19)12-13-22/h4-5,8-9,17,19-21H,2-3,6-7,10-15H2,1H3
InChIKeyLXJKXXMIGXIBLZ-UHFFFAOYSA-N
MW334.48 g/mol
LogP5.26
Rot. Bonds6

About 2-[4-(2-fluoroethyl)cyclohexyl]-5-(4-propylphenyl)-1,3-dioxane

2-[4-(2-fluoroethyl)cyclohexyl]-5-(4-propylphenyl)-1,3-dioxane (PubChem CID 18344179) has the molecular formula C21H31FO2 and a molecular weight of 334.48 g/mol. Its IUPAC name is 2-[4-(2-fluoroethyl)cyclohexyl]-5-(4-propylphenyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(2-fluoroethyl)cyclohexyl]-5-(4-propylphenyl)-1,3-dioxane
PubChem CID18344179
Molecular FormulaC21H31FO2
Molecular Weight334.48 g/mol
Exact Mass334.23
IUPAC Name2-[4-(2-fluoroethyl)cyclohexyl]-5-(4-propylphenyl)-1,3-dioxane
SMILESCCCc1ccc(C2COC(C3CCC(CCF)CC3)OC2)cc1
InChIInChI=1S/C21H31FO2/c1-2-3-16-4-8-18(9-5-16)20-14-23-21(24-15-20)19-10-6-17(7-11-19)12-13-22/h4-5,8-9,17,19-21H,2-3,6-7,10-15H2,1H3
InChIKeyLXJKXXMIGXIBLZ-UHFFFAOYSA-N
XLogP5.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.48
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Phenylpropionaldehyde dimethyl acetal
CID 62336
Phenyl acetaldehyde diisobutyl acetal
CID 71544
1,1-Bis(phenethyloxy)ethane
CID 101592
Benzene, 1-(2,2-dimethoxyethyl)-4-methyl-
CID 162533
2-benzyl-4-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine
CID 66916420
Cyclamen aldehyde dimethyl acetal
CID 64863
Cyclamen aldehyde diethyl acetal
CID 23534
Benzene, [2,2-bis(3-methylbutoxy)ethyl]-
CID 109464
2-Benzyl-1,3-dioxane
CID 79601
8-[4-(4-Methylphenyl)-3-cyclohexen-1-yl]-1,4-dioxaspiro[4.5]decane
CID 91980675
trans-5-Butyl-2-(3',3'',4'',5''-tetrafluoro-1,1':4',1''-terphenyl-4-yl)-1,3-dioxane
CID 132042669
1,3-Dioxane, 4-methyl-2-(phenylmethyl)-
CID 95634

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluoroethyl)cyclohexyl]-5-(4-propylphenyl)-1,3-dioxane?
The IUPAC name of 2-[4-(2-fluoroethyl)cyclohexyl]-5-(4-propylphenyl)-1,3-dioxane (CID 18344179) is 2-[4-(2-fluoroethyl)cyclohexyl]-5-(4-propylphenyl)-1,3-dioxane.
What is the SMILES notation for 2-[4-(2-fluoroethyl)cyclohexyl]-5-(4-propylphenyl)-1,3-dioxane?
The canonical SMILES for 2-[4-(2-fluoroethyl)cyclohexyl]-5-(4-propylphenyl)-1,3-dioxane is CCCc1ccc(C2COC(C3CCC(CCF)CC3)OC2)cc1.
What is the InChIKey of 2-[4-(2-fluoroethyl)cyclohexyl]-5-(4-propylphenyl)-1,3-dioxane?
The InChIKey is LXJKXXMIGXIBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FO2/c1-2-3-16-4-8-18(9-5-16)20-14-23-21(24-15-20)19-10-6-17(7-11-19)12-13-22/h4-5,8-9,17,19-21H,2-3,6-7,10-15H2,1H3.
What are the key properties of 2-[4-(2-fluoroethyl)cyclohexyl]-5-(4-propylphenyl)-1,3-dioxane?
2-[4-(2-fluoroethyl)cyclohexyl]-5-(4-propylphenyl)-1,3-dioxane has a molecular weight of 334.48 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluoroethyl)cyclohexyl]-5-(4-propylphenyl)-1,3-dioxane is sourced from PubChem (CID 18344179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).