[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methanol

C22H20F8O3 — CID 72954534

IUPAC[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methanol
SMILESCC(OC1OCCC(CO)C1c1ccc(F)c(F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F8O3/c1-11(14-6-15(21(25,26)27)9-16(7-14)22(28,29)30)33-20-19(13(10-31)4-5-32-20)12-2-3-17(23)18(24)8-12/h2-3,6-9,11,13,19-20,31H,4-5,10H2,1H3
InChIKeyWJDAESMXPSNMFM-UHFFFAOYSA-N
MW484.38 g/mol
LogP6.22
Rot. Bonds5

About [2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methanol

[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methanol (PubChem CID 72954534) has the molecular formula C22H20F8O3 and a molecular weight of 484.38 g/mol. Its IUPAC name is [2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methanol.

Molecular Properties

Compound Name[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methanol
PubChem CID72954534
Molecular FormulaC22H20F8O3
Molecular Weight484.38 g/mol
Exact Mass484.13
IUPAC Name[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methanol
SMILESCC(OC1OCCC(CO)C1c1ccc(F)c(F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F8O3/c1-11(14-6-15(21(25,26)27)9-16(7-14)22(28,29)30)33-20-19(13(10-31)4-5-32-20)12-2-3-17(23)18(24)8-12/h2-3,6-9,11,13,19-20,31H,4-5,10H2,1H3
InChIKeyWJDAESMXPSNMFM-UHFFFAOYSA-N
XLogP6.22
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.38
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methanol?
The IUPAC name of [2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methanol (CID 72954534) is [2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methanol.
What is the SMILES notation for [2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methanol?
The canonical SMILES for [2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methanol is CC(OC1OCCC(CO)C1c1ccc(F)c(F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methanol?
The InChIKey is WJDAESMXPSNMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F8O3/c1-11(14-6-15(21(25,26)27)9-16(7-14)22(28,29)30)33-20-19(13(10-31)4-5-32-20)12-2-3-17(23)18(24)8-12/h2-3,6-9,11,13,19-20,31H,4-5,10H2,1H3.
What are the key properties of [2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methanol?
[2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methanol has a molecular weight of 484.38 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(3,4-difluorophenyl)oxan-4-yl]methanol is sourced from PubChem (CID 72954534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).