(2R,3S,5S)-3-bromo-5-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxane

C22H31BrF2O2 — CID 122215540

IUPAC(2R,3S,5S)-3-bromo-5-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxane
SMILESCCCC1CCC([C@H]2OC[C@H](c3ccc(OCC)c(F)c3F)C[C@@H]2Br)CC1
InChIInChI=1S/C22H31BrF2O2/c1-3-5-14-6-8-15(9-7-14)22-18(23)12-16(13-27-22)17-10-11-19(26-4-2)21(25)20(17)24/h10-11,14-16,18,22H,3-9,12-13H2,1-2H3/t14?,15?,16-,18+,22-/m1/s1
InChIKeyPPCAFNLHRZXRHB-MMYMENJVSA-N
MW445.39 g/mol
LogP6.61
Rot. Bonds6

About (2R,3S,5S)-3-bromo-5-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxane

(2R,3S,5S)-3-bromo-5-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxane (PubChem CID 122215540) has the molecular formula C22H31BrF2O2 and a molecular weight of 445.39 g/mol. Its IUPAC name is (2R,3S,5S)-3-bromo-5-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxane.

Molecular Properties

Compound Name(2R,3S,5S)-3-bromo-5-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxane
PubChem CID122215540
Molecular FormulaC22H31BrF2O2
Molecular Weight445.39 g/mol
Exact Mass444.15
IUPAC Name(2R,3S,5S)-3-bromo-5-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxane
SMILESCCCC1CCC([C@H]2OC[C@H](c3ccc(OCC)c(F)c3F)C[C@@H]2Br)CC1
InChIInChI=1S/C22H31BrF2O2/c1-3-5-14-6-8-15(9-7-14)22-18(23)12-16(13-27-22)17-10-11-19(26-4-2)21(25)20(17)24/h10-11,14-16,18,22H,3-9,12-13H2,1-2H3/t14?,15?,16-,18+,22-/m1/s1
InChIKeyPPCAFNLHRZXRHB-MMYMENJVSA-N
XLogP6.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.39
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2R,3S,5S)-3-bromo-5-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]benzene
CID 154607351
2-[5-(4-ethoxy-2,3-difluorophenyl)oxan-2-yl]-5-(4-pentylcyclohexyl)oxane
CID 67968441
5-(4-ethoxy-2,3-difluorophenyl)-2-propyloxane
CID 20581932
2-[5-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]oxan-2-yl]-5-propyloxane
CID 58535700
1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen
CID 161445027
2,3-difluoro-1-prop-2-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 134358467
(5S)-2-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]-5-(4-pentylcyclohexyl)oxane
CID 67957680
2-(4-ethoxy-2,3-difluorophenyl)-5-[4-(4-pentylcyclohexyl)cyclohexyl]oxane
CID 67968439
1-ethoxy-2,3-difluoro-4-[4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexyl]benzene
CID 118886124
5-(4-ethoxy-2,3-difluorophenyl)-2-[6-(4-pentylcyclohexyl)oxan-3-yl]-1,3-dioxane
CID 67968478
2,3-difluoro-1-(1,1,2,2,2-pentadeuterioethoxy)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 142671423
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-3-bromo-5-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxane?
The IUPAC name of (2R,3S,5S)-3-bromo-5-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxane (CID 122215540) is (2R,3S,5S)-3-bromo-5-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxane.
What is the SMILES notation for (2R,3S,5S)-3-bromo-5-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxane?
The canonical SMILES for (2R,3S,5S)-3-bromo-5-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxane is CCCC1CCC([C@H]2OC[C@H](c3ccc(OCC)c(F)c3F)C[C@@H]2Br)CC1.
What is the InChIKey of (2R,3S,5S)-3-bromo-5-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxane?
The InChIKey is PPCAFNLHRZXRHB-MMYMENJVSA-N. The full InChI is InChI=1S/C22H31BrF2O2/c1-3-5-14-6-8-15(9-7-14)22-18(23)12-16(13-27-22)17-10-11-19(26-4-2)21(25)20(17)24/h10-11,14-16,18,22H,3-9,12-13H2,1-2H3/t14?,15?,16-,18+,22-/m1/s1.
What are the key properties of (2R,3S,5S)-3-bromo-5-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxane?
(2R,3S,5S)-3-bromo-5-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxane has a molecular weight of 445.39 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-3-bromo-5-(4-ethoxy-2,3-difluorophenyl)-2-(4-propylcyclohexyl)oxane is sourced from PubChem (CID 122215540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).