(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyloxane

C20H18F6O2 — CID 10408912

IUPAC(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyloxane
SMILESFC(F)(F)c1cc(CO[C@H]2CCCO[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18F6O2/c21-19(22,23)15-9-13(10-16(11-15)20(24,25)26)12-28-17-7-4-8-27-18(17)14-5-2-1-3-6-14/h1-3,5-6,9-11,17-18H,4,7-8,12H2/t17-,18-/m0/s1
InChIKeyKVHVYHNXKNBRLU-ROUUACIJSA-N
MW404.35 g/mol
LogP6.16
Rot. Bonds4

About (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyloxane

(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyloxane (PubChem CID 10408912) has the molecular formula C20H18F6O2 and a molecular weight of 404.35 g/mol. Its IUPAC name is (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyloxane.

Molecular Properties

Compound Name(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyloxane
PubChem CID10408912
Molecular FormulaC20H18F6O2
Molecular Weight404.35 g/mol
Exact Mass404.12
IUPAC Name(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyloxane
SMILESFC(F)(F)c1cc(CO[C@H]2CCCO[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H18F6O2/c21-19(22,23)15-9-13(10-16(11-15)20(24,25)26)12-28-17-7-4-8-27-18(17)14-5-2-1-3-6-14/h1-3,5-6,9-11,17-18H,4,7-8,12H2/t17-,18-/m0/s1
InChIKeyKVHVYHNXKNBRLU-ROUUACIJSA-N
XLogP6.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.35
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyloxane?
The IUPAC name of (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyloxane (CID 10408912) is (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyloxane.
What is the SMILES notation for (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyloxane?
The canonical SMILES for (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyloxane is FC(F)(F)c1cc(CO[C@H]2CCCO[C@H]2c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyloxane?
The InChIKey is KVHVYHNXKNBRLU-ROUUACIJSA-N. The full InChI is InChI=1S/C20H18F6O2/c21-19(22,23)15-9-13(10-16(11-15)20(24,25)26)12-28-17-7-4-8-27-18(17)14-5-2-1-3-6-14/h1-3,5-6,9-11,17-18H,4,7-8,12H2/t17-,18-/m0/s1.
What are the key properties of (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyloxane?
(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyloxane has a molecular weight of 404.35 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyloxane is sourced from PubChem (CID 10408912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).