(6S)-6-methyl-5-[3-(trifluoromethyl)-4-(3,3,3-trifluoropropoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

C14H12F6N2O3 — CID 154663822

IUPAC(6S)-6-methyl-5-[3-(trifluoromethyl)-4-(3,3,3-trifluoropropoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESC[C@@H]1OC(=O)NN=C1c1ccc(OCCC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C14H12F6N2O3/c1-7-11(21-22-12(23)25-7)8-2-3-10(9(6-8)14(18,19)20)24-5-4-13(15,16)17/h2-3,6-7H,4-5H2,1H3,(H,22,23)/t7-/m0/s1
InChIKeyJKGNEDMIYWJYDW-ZETCQYMHSA-N
MW370.25 g/mol
LogP3.87
Rot. Bonds4

About (6S)-6-methyl-5-[3-(trifluoromethyl)-4-(3,3,3-trifluoropropoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one

(6S)-6-methyl-5-[3-(trifluoromethyl)-4-(3,3,3-trifluoropropoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 154663822) has the molecular formula C14H12F6N2O3 and a molecular weight of 370.25 g/mol. Its IUPAC name is (6S)-6-methyl-5-[3-(trifluoromethyl)-4-(3,3,3-trifluoropropoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name(6S)-6-methyl-5-[3-(trifluoromethyl)-4-(3,3,3-trifluoropropoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID154663822
Molecular FormulaC14H12F6N2O3
Molecular Weight370.25 g/mol
Exact Mass370.08
IUPAC Name(6S)-6-methyl-5-[3-(trifluoromethyl)-4-(3,3,3-trifluoropropoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESC[C@@H]1OC(=O)NN=C1c1ccc(OCCC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C14H12F6N2O3/c1-7-11(21-22-12(23)25-7)8-2-3-10(9(6-8)14(18,19)20)24-5-4-13(15,16)17/h2-3,6-7H,4-5H2,1H3,(H,22,23)/t7-/m0/s1
InChIKeyJKGNEDMIYWJYDW-ZETCQYMHSA-N
XLogP3.87
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 154663815
CID 154663815
(6S)-5-[4-butoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 154663828
(6S)-5-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 154663829
(6S)-5-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 154663835
(6S)-6-methyl-5-[4-propoxy-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 154663839
methyl N-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]carbamate
CID 9611400
ethyl N-[(E)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]carbamate
CID 9658134
methyl N-[(E)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]carbamate
CID 9680063
methyl N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]carbamate
CID 9671299
US11427553, Example 180
CID 137462667
US11427553, Example 116
CID 137462861
US11427553, Example 164
CID 137463078

Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-5-[3-(trifluoromethyl)-4-(3,3,3-trifluoropropoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of (6S)-6-methyl-5-[3-(trifluoromethyl)-4-(3,3,3-trifluoropropoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 154663822) is (6S)-6-methyl-5-[3-(trifluoromethyl)-4-(3,3,3-trifluoropropoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for (6S)-6-methyl-5-[3-(trifluoromethyl)-4-(3,3,3-trifluoropropoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for (6S)-6-methyl-5-[3-(trifluoromethyl)-4-(3,3,3-trifluoropropoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is C[C@@H]1OC(=O)NN=C1c1ccc(OCCC(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of (6S)-6-methyl-5-[3-(trifluoromethyl)-4-(3,3,3-trifluoropropoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is JKGNEDMIYWJYDW-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H12F6N2O3/c1-7-11(21-22-12(23)25-7)8-2-3-10(9(6-8)14(18,19)20)24-5-4-13(15,16)17/h2-3,6-7H,4-5H2,1H3,(H,22,23)/t7-/m0/s1.
What are the key properties of (6S)-6-methyl-5-[3-(trifluoromethyl)-4-(3,3,3-trifluoropropoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
(6S)-6-methyl-5-[3-(trifluoromethyl)-4-(3,3,3-trifluoropropoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 370.25 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-5-[3-(trifluoromethyl)-4-(3,3,3-trifluoropropoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 154663822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).