(4R)-5,5-difluoro-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one

C11H8F5NO3 — CID 171188291

IUPAC(4R)-5,5-difluoro-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one
SMILESO=C1N[C@H](c2ccc(OC(F)(F)F)cc2)C(F)(F)CO1
InChIInChI=1S/C11H8F5NO3/c12-10(13)5-19-9(18)17-8(10)6-1-3-7(4-2-6)20-11(14,15)16/h1-4,8H,5H2,(H,17,18)/t8-/m1/s1
InChIKeyIRVPYVIRZHWCBN-MRVPVSSYSA-N
MW297.18 g/mol
LogP3.00
Rot. Bonds2

About (4R)-5,5-difluoro-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one

(4R)-5,5-difluoro-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one (PubChem CID 171188291) has the molecular formula C11H8F5NO3 and a molecular weight of 297.18 g/mol. Its IUPAC name is (4R)-5,5-difluoro-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-5,5-difluoro-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one
PubChem CID171188291
Molecular FormulaC11H8F5NO3
Molecular Weight297.18 g/mol
Exact Mass297.04
IUPAC Name(4R)-5,5-difluoro-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one
SMILESO=C1N[C@H](c2ccc(OC(F)(F)F)cc2)C(F)(F)CO1
InChIInChI=1S/C11H8F5NO3/c12-10(13)5-19-9(18)17-8(10)6-1-3-7(4-2-6)20-11(14,15)16/h1-4,8H,5H2,(H,17,18)/t8-/m1/s1
InChIKeyIRVPYVIRZHWCBN-MRVPVSSYSA-N
XLogP3.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-Difluorophenyl 1-(4-butoxyphenyl)propylcarbamate
CID 20872683
2,4-Difluorophenyl 4-butoxybenzylcarbamate
CID 20872684
2-Fluorophenyl 1-(4-butoxyphenyl)propylcarbamate
CID 20872688
3-(Trifluoromethyl)phenyl 1-(4-butoxyphenyl)propylcarbamate
CID 20872736
4-Fluorophenyl 1-(4-butoxyphenyl)propylcarbamate
CID 20872768
Phenyl 1-(4-butoxyphenyl)propylcarbamate
CID 20872827
3-(Trifluoromethyl)phenyl 4-butoxybenzylcarbamate
CID 46230998
tert-Butyl 3-(4-methoxyphenyl)piperazine-1-carboxylate
CID 16740782
N-methyl-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 24699744
[4-[1-(methylamino)-3-phenoxypropyl]phenyl] N,N-dimethylcarbamate
CID 25050115
N-[bis(4-methoxyphenyl)methyl]formamide
CID 878978
2,2,2-trifluoro-N-(4-methoxybenzyl)acetamide
CID 885647

Frequently Asked Questions

What is the IUPAC name of (4R)-5,5-difluoro-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one?
The IUPAC name of (4R)-5,5-difluoro-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one (CID 171188291) is (4R)-5,5-difluoro-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-5,5-difluoro-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-5,5-difluoro-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one is O=C1N[C@H](c2ccc(OC(F)(F)F)cc2)C(F)(F)CO1.
What is the InChIKey of (4R)-5,5-difluoro-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one?
The InChIKey is IRVPYVIRZHWCBN-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H8F5NO3/c12-10(13)5-19-9(18)17-8(10)6-1-3-7(4-2-6)20-11(14,15)16/h1-4,8H,5H2,(H,17,18)/t8-/m1/s1.
What are the key properties of (4R)-5,5-difluoro-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one?
(4R)-5,5-difluoro-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one has a molecular weight of 297.18 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-difluoro-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 171188291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).