2-[3,5-bis(trifluoromethoxy)phenyl]-4-(3,3-difluoro-2-methoxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol

C16H15F8NO5 — CID 177210080

IUPAC2-[3,5-bis(trifluoromethoxy)phenyl]-4-(3,3-difluoro-2-methoxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol
SMILESCOC(CC1CC(O)OC(c2cc(OC(F)(F)F)cc(OC(F)(F)F)c2)=N1)C(F)F
InChIInChI=1S/C16H15F8NO5/c1-27-11(13(17)18)4-8-5-12(26)28-14(25-8)7-2-9(29-15(19,20)21)6-10(3-7)30-16(22,23)24/h2-3,6,8,11-13,26H,4-5H2,1H3
InChIKeyKXVRYFNOKNOVOR-UHFFFAOYSA-N
MW453.28 g/mol
LogP4.01
Rot. Bonds7

About 2-[3,5-bis(trifluoromethoxy)phenyl]-4-(3,3-difluoro-2-methoxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol

2-[3,5-bis(trifluoromethoxy)phenyl]-4-(3,3-difluoro-2-methoxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol (PubChem CID 177210080) has the molecular formula C16H15F8NO5 and a molecular weight of 453.28 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethoxy)phenyl]-4-(3,3-difluoro-2-methoxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethoxy)phenyl]-4-(3,3-difluoro-2-methoxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol
PubChem CID177210080
Molecular FormulaC16H15F8NO5
Molecular Weight453.28 g/mol
Exact Mass453.08
IUPAC Name2-[3,5-bis(trifluoromethoxy)phenyl]-4-(3,3-difluoro-2-methoxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol
SMILESCOC(CC1CC(O)OC(c2cc(OC(F)(F)F)cc(OC(F)(F)F)c2)=N1)C(F)F
InChIInChI=1S/C16H15F8NO5/c1-27-11(13(17)18)4-8-5-12(26)28-14(25-8)7-2-9(29-15(19,20)21)6-10(3-7)30-16(22,23)24/h2-3,6,8,11-13,26H,4-5H2,1H3
InChIKeyKXVRYFNOKNOVOR-UHFFFAOYSA-N
XLogP4.01
TPSA69.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.28
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,2-difluoro-1-methoxyethyl)-2-phenyl-5,6-dihydro-4H-1,3-oxazin-6-ol
CID 177065088
4-(3,3-difluoro-2-hydroxypropyl)-2-(2,3,4,5,6-pentafluorophenyl)-5,6-dihydro-4H-1,3-oxazin-6-ol
CID 177210174
2,2-diethyl-3-[3-(trifluoromethoxy)phenyl]cyclobutan-1-ol
CID 81415026
3-(1-methylpyrazol-4-yl)-5-(trifluoromethoxy)phenol
CID 175836404
2-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-8-ol
CID 141097929
3,5-bis(trifluoromethoxy)benzenethiol
CID 87333511
5,5-dimethyl-3-[3-(trifluoromethoxy)phenyl]cyclohex-2-en-1-ol
CID 65176983
1-[2-ethyl-6-(trifluoromethoxy)-2-(trifluoromethyl)chromen-8-yl]ethanone
CID 141097928
3-[3-fluoro-5-(trifluoromethoxy)phenyl]cyclobutan-1-ol
CID 135124752
(3aS,4R,9aR)-4-methoxy-6-(trifluoromethoxy)-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromene
CID 110135092
1-cyclopropyl-3-[[3-[3-fluoro-5-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]urea
CID 165119473
2-(1-methylpyrazol-4-yl)-1-[3-(trifluoromethoxy)phenyl]ethanol
CID 107105009

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethoxy)phenyl]-4-(3,3-difluoro-2-methoxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol?
The IUPAC name of 2-[3,5-bis(trifluoromethoxy)phenyl]-4-(3,3-difluoro-2-methoxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol (CID 177210080) is 2-[3,5-bis(trifluoromethoxy)phenyl]-4-(3,3-difluoro-2-methoxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol.
What is the SMILES notation for 2-[3,5-bis(trifluoromethoxy)phenyl]-4-(3,3-difluoro-2-methoxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol?
The canonical SMILES for 2-[3,5-bis(trifluoromethoxy)phenyl]-4-(3,3-difluoro-2-methoxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol is COC(CC1CC(O)OC(c2cc(OC(F)(F)F)cc(OC(F)(F)F)c2)=N1)C(F)F.
What is the InChIKey of 2-[3,5-bis(trifluoromethoxy)phenyl]-4-(3,3-difluoro-2-methoxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol?
The InChIKey is KXVRYFNOKNOVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F8NO5/c1-27-11(13(17)18)4-8-5-12(26)28-14(25-8)7-2-9(29-15(19,20)21)6-10(3-7)30-16(22,23)24/h2-3,6,8,11-13,26H,4-5H2,1H3.
What are the key properties of 2-[3,5-bis(trifluoromethoxy)phenyl]-4-(3,3-difluoro-2-methoxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol?
2-[3,5-bis(trifluoromethoxy)phenyl]-4-(3,3-difluoro-2-methoxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol has a molecular weight of 453.28 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethoxy)phenyl]-4-(3,3-difluoro-2-methoxypropyl)-5,6-dihydro-4H-1,3-oxazin-6-ol is sourced from PubChem (CID 177210080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).