(3S,5S)-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxane-3,4-diol

C18H16F3NO4 — CID 145273709

IUPAC(3S,5S)-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxane-3,4-diol
SMILESOC1[C@@H](O)COC[C@@H]1N1c2ccccc2Oc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H16F3NO4/c19-18(20,21)10-5-6-16-12(7-10)22(11-3-1-2-4-15(11)26-16)13-8-25-9-14(23)17(13)24/h1-7,13-14,17,23-24H,8-9H2/t13-,14-,17?/m0/s1
InChIKeyKBLZQILEIXLWML-CBVZESEGSA-N
MW367.32 g/mol
LogP3.07
Rot. Bonds1

About (3S,5S)-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxane-3,4-diol

(3S,5S)-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxane-3,4-diol (PubChem CID 145273709) has the molecular formula C18H16F3NO4 and a molecular weight of 367.32 g/mol. Its IUPAC name is (3S,5S)-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxane-3,4-diol.

Molecular Properties

Compound Name(3S,5S)-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxane-3,4-diol
PubChem CID145273709
Molecular FormulaC18H16F3NO4
Molecular Weight367.32 g/mol
Exact Mass367.10
IUPAC Name(3S,5S)-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxane-3,4-diol
SMILESOC1[C@@H](O)COC[C@@H]1N1c2ccccc2Oc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H16F3NO4/c19-18(20,21)10-5-6-16-12(7-10)22(11-3-1-2-4-15(11)26-16)13-8-25-9-14(23)17(13)24/h1-7,13-14,17,23-24H,8-9H2/t13-,14-,17?/m0/s1
InChIKeyKBLZQILEIXLWML-CBVZESEGSA-N
XLogP3.07
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxane-3,4-diol?
The IUPAC name of (3S,5S)-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxane-3,4-diol (CID 145273709) is (3S,5S)-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxane-3,4-diol.
What is the SMILES notation for (3S,5S)-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxane-3,4-diol?
The canonical SMILES for (3S,5S)-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxane-3,4-diol is OC1[C@@H](O)COC[C@@H]1N1c2ccccc2Oc2ccc(C(F)(F)F)cc21.
What is the InChIKey of (3S,5S)-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxane-3,4-diol?
The InChIKey is KBLZQILEIXLWML-CBVZESEGSA-N. The full InChI is InChI=1S/C18H16F3NO4/c19-18(20,21)10-5-6-16-12(7-10)22(11-3-1-2-4-15(11)26-16)13-8-25-9-14(23)17(13)24/h1-7,13-14,17,23-24H,8-9H2/t13-,14-,17?/m0/s1.
What are the key properties of (3S,5S)-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxane-3,4-diol?
(3S,5S)-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxane-3,4-diol has a molecular weight of 367.32 g/mol, XLogP of 3.07, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[2-(trifluoromethyl)phenoxazin-10-yl]oxane-3,4-diol is sourced from PubChem (CID 145273709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).