2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluorophenoxy]ethane-1,1-diol

C22H32F2O3 — CID 178066806

IUPAC2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluorophenoxy]ethane-1,1-diol
SMILESCCC1CCC(C2CCC(c3ccc(OCC(O)O)c(F)c3F)CC2)CC1
InChIInChI=1S/C22H32F2O3/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)18-11-12-19(22(24)21(18)23)27-13-20(25)26/h11-12,14-17,20,25-26H,2-10,13H2,1H3
InChIKeyWTHLNLYWNIKBHJ-UHFFFAOYSA-N
MW382.49 g/mol
LogP5.14
Rot. Bonds6

About 2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluorophenoxy]ethane-1,1-diol

2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluorophenoxy]ethane-1,1-diol (PubChem CID 178066806) has the molecular formula C22H32F2O3 and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluorophenoxy]ethane-1,1-diol.

Molecular Properties

Compound Name2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluorophenoxy]ethane-1,1-diol
PubChem CID178066806
Molecular FormulaC22H32F2O3
Molecular Weight382.49 g/mol
Exact Mass382.23
IUPAC Name2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluorophenoxy]ethane-1,1-diol
SMILESCCC1CCC(C2CCC(c3ccc(OCC(O)O)c(F)c3F)CC2)CC1
InChIInChI=1S/C22H32F2O3/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)18-11-12-19(22(24)21(18)23)27-13-20(25)26/h11-12,14-17,20,25-26H,2-10,13H2,1H3
InChIKeyWTHLNLYWNIKBHJ-UHFFFAOYSA-N
XLogP5.14
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.49
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-hexoxybenzene
CID 134358390
2-(2,3-difluoro-4-propoxyphenyl)-6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837053
1-ethoxy-4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-2,3-difluorobenzene
CID 134358646
2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]acetic acid
CID 130281438
2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870126
2-[4-[4-[[4-(4-ethylcyclohexyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-2,3-difluorophenyl]oxirane
CID 88963986
1-butoxy-4-[4-[4-(chloromethyl)cyclohexyl]cyclohexyl]-2,3-difluorobenzene
CID 66682966
1-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]propan-1-ol
CID 118967053
1-(2,2-difluoroethoxy)-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 162516345
2,3-difluoro-1-prop-2-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 134358467
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
1-[4-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]methoxy]-2,3-difluorophenyl]-2,3-difluorophenyl]butan-1-ol
CID 88893933

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluorophenoxy]ethane-1,1-diol?
The IUPAC name of 2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluorophenoxy]ethane-1,1-diol (CID 178066806) is 2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluorophenoxy]ethane-1,1-diol.
What is the SMILES notation for 2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluorophenoxy]ethane-1,1-diol?
The canonical SMILES for 2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluorophenoxy]ethane-1,1-diol is CCC1CCC(C2CCC(c3ccc(OCC(O)O)c(F)c3F)CC2)CC1.
What is the InChIKey of 2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluorophenoxy]ethane-1,1-diol?
The InChIKey is WTHLNLYWNIKBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2O3/c1-2-14-3-5-15(6-4-14)16-7-9-17(10-8-16)18-11-12-19(22(24)21(18)23)27-13-20(25)26/h11-12,14-17,20,25-26H,2-10,13H2,1H3.
What are the key properties of 2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluorophenoxy]ethane-1,1-diol?
2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluorophenoxy]ethane-1,1-diol has a molecular weight of 382.49 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluorophenoxy]ethane-1,1-diol is sourced from PubChem (CID 178066806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).