4-methoxy-2,2-dimethyl-1-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]butan-1-one

C16H20F3NO3 — CID 123316473

IUPAC4-methoxy-2,2-dimethyl-1-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]butan-1-one
SMILESCOCCC(C)(C)C(=O)N1COc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C16H20F3NO3/c1-15(2,6-7-22-3)14(21)20-9-11-8-12(16(17,18)19)4-5-13(11)23-10-20/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyLWMQETRFEBULET-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.45
Rot. Bonds4

About 4-methoxy-2,2-dimethyl-1-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]butan-1-one

4-methoxy-2,2-dimethyl-1-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]butan-1-one (PubChem CID 123316473) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is 4-methoxy-2,2-dimethyl-1-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]butan-1-one.

Molecular Properties

Compound Name4-methoxy-2,2-dimethyl-1-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]butan-1-one
PubChem CID123316473
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Name4-methoxy-2,2-dimethyl-1-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]butan-1-one
SMILESCOCCC(C)(C)C(=O)N1COc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C16H20F3NO3/c1-15(2,6-7-22-3)14(21)20-9-11-8-12(16(17,18)19)4-5-13(11)23-10-20/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyLWMQETRFEBULET-UHFFFAOYSA-N
XLogP3.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-methoxy-2,2-dimethyl-1-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]butan-1-one with MolForge

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Related Compounds

3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one
CID 141103175
2-propyl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentan-1-one
CID 141103180
2-[4-oxo-7-(trifluoromethyl)-2H-1,3-benzoxazin-3-yl]ethyl acetate
CID 67742499
5-methoxy-1-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]pentane-1,4-dione
CID 156823113
[(3aS,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone
CID 160762523
[(1S,3R)-1-propan-2-yl-3-[4-(2H-tetrazol-5-yl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone
CID 11752232
3-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine
CID 134122732
2-[(3S)-3-(2-hydroxyethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]isoindole-1,3-dione
CID 130413566
[(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone
CID 58617189
(3S,4S)-3-methyl-1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidine-4-carboxylic acid
CID 11465811
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
3,3,3-trifluoro-1-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 166236260

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,2-dimethyl-1-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]butan-1-one?
The IUPAC name of 4-methoxy-2,2-dimethyl-1-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]butan-1-one (CID 123316473) is 4-methoxy-2,2-dimethyl-1-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]butan-1-one.
What is the SMILES notation for 4-methoxy-2,2-dimethyl-1-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]butan-1-one?
The canonical SMILES for 4-methoxy-2,2-dimethyl-1-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]butan-1-one is COCCC(C)(C)C(=O)N1COc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of 4-methoxy-2,2-dimethyl-1-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]butan-1-one?
The InChIKey is LWMQETRFEBULET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3/c1-15(2,6-7-22-3)14(21)20-9-11-8-12(16(17,18)19)4-5-13(11)23-10-20/h4-5,8H,6-7,9-10H2,1-3H3.
What are the key properties of 4-methoxy-2,2-dimethyl-1-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]butan-1-one?
4-methoxy-2,2-dimethyl-1-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]butan-1-one has a molecular weight of 331.33 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,2-dimethyl-1-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]butan-1-one is sourced from PubChem (CID 123316473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).