4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-methyl-2-oxido-5,6-dihydro-4H-oxazin-2-ium

C16H19F2NO4 — CID 142771714

IUPAC4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-methyl-2-oxido-5,6-dihydro-4H-oxazin-2-ium
SMILESCC1=[N+]([O-])OCCC1c1ccc(OC(F)F)c(OCC2CC2)c1
InChIInChI=1S/C16H19F2NO4/c1-10-13(6-7-22-19(10)20)12-4-5-14(23-16(17)18)15(8-12)21-9-11-2-3-11/h4-5,8,11,13,16H,2-3,6-7,9H2,1H3
InChIKeyDHLZVTQVLAEJDF-UHFFFAOYSA-N
MW327.33 g/mol
LogP3.47
Rot. Bonds6

About 4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-methyl-2-oxido-5,6-dihydro-4H-oxazin-2-ium

4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-methyl-2-oxido-5,6-dihydro-4H-oxazin-2-ium (PubChem CID 142771714) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is 4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-methyl-2-oxido-5,6-dihydro-4H-oxazin-2-ium.

Molecular Properties

Compound Name4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-methyl-2-oxido-5,6-dihydro-4H-oxazin-2-ium
PubChem CID142771714
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-methyl-2-oxido-5,6-dihydro-4H-oxazin-2-ium
SMILESCC1=[N+]([O-])OCCC1c1ccc(OC(F)F)c(OCC2CC2)c1
InChIInChI=1S/C16H19F2NO4/c1-10-13(6-7-22-19(10)20)12-4-5-14(23-16(17)18)15(8-12)21-9-11-2-3-11/h4-5,8,11,13,16H,2-3,6-7,9H2,1H3
InChIKeyDHLZVTQVLAEJDF-UHFFFAOYSA-N
XLogP3.47
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-methyl-2-oxido-5,6-dihydro-4H-oxazin-2-ium with MolForge

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Related Compounds

1-(cyclopropylmethoxy)-2-(difluoromethoxy)benzene
CID 54215709
3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-prop-1-en-2-ylpyrrolidine
CID 166820280
2-(cyclopropylmethoxy)-1-(difluoromethoxy)-4-hexan-3-ylbenzene
CID 174834345
4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1-hydroxycyclohexane-1-carbonitrile
CID 141095883
(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carbaldehyde
CID 175178682
1-[(E)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]-2,6-dimethylpyridin-4-one
CID 153354113
1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]cyclohexan-1-ol
CID 68754552
1-[(2R)-2-(aminomethyl)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-1-yl]ethanone
CID 157023347
1-[4-(cyclopropylmethoxy)-3-(difluoromethoxy)phenyl]ethanamine
CID 126963402
3-(cyclobutylmethoxy)-4-(difluoromethoxy)benzaldehyde
CID 19705417
methyl 2-[(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidin-2-yl]acetate
CID 175174613
(2S)-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carbaldehyde
CID 175180458

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-methyl-2-oxido-5,6-dihydro-4H-oxazin-2-ium?
The IUPAC name of 4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-methyl-2-oxido-5,6-dihydro-4H-oxazin-2-ium (CID 142771714) is 4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-methyl-2-oxido-5,6-dihydro-4H-oxazin-2-ium.
What is the SMILES notation for 4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-methyl-2-oxido-5,6-dihydro-4H-oxazin-2-ium?
The canonical SMILES for 4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-methyl-2-oxido-5,6-dihydro-4H-oxazin-2-ium is CC1=[N+]([O-])OCCC1c1ccc(OC(F)F)c(OCC2CC2)c1.
What is the InChIKey of 4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-methyl-2-oxido-5,6-dihydro-4H-oxazin-2-ium?
The InChIKey is DHLZVTQVLAEJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO4/c1-10-13(6-7-22-19(10)20)12-4-5-14(23-16(17)18)15(8-12)21-9-11-2-3-11/h4-5,8,11,13,16H,2-3,6-7,9H2,1H3.
What are the key properties of 4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-methyl-2-oxido-5,6-dihydro-4H-oxazin-2-ium?
4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-methyl-2-oxido-5,6-dihydro-4H-oxazin-2-ium has a molecular weight of 327.33 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-3-methyl-2-oxido-5,6-dihydro-4H-oxazin-2-ium is sourced from PubChem (CID 142771714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).