3-[(3,4-dimethoxyphenyl)methyl]-6-(trifluoromethoxy)-2,4-dihydro-1,3-benzoxazine

C18H18F3NO4 — CID 146661276

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-6-(trifluoromethoxy)-2,4-dihydro-1,3-benzoxazine
SMILESCOc1ccc(CN2COc3ccc(OC(F)(F)F)cc3C2)cc1OC
InChIInChI=1S/C18H18F3NO4/c1-23-16-5-3-12(7-17(16)24-2)9-22-10-13-8-14(26-18(19,20)21)4-6-15(13)25-11-22/h3-8H,9-11H2,1-2H3
InChIKeyHIJIFUBZXJYYOJ-UHFFFAOYSA-N
MW369.34 g/mol
LogP3.95
Rot. Bonds5

About 3-[(3,4-dimethoxyphenyl)methyl]-6-(trifluoromethoxy)-2,4-dihydro-1,3-benzoxazine

3-[(3,4-dimethoxyphenyl)methyl]-6-(trifluoromethoxy)-2,4-dihydro-1,3-benzoxazine (PubChem CID 146661276) has the molecular formula C18H18F3NO4 and a molecular weight of 369.34 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-6-(trifluoromethoxy)-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-6-(trifluoromethoxy)-2,4-dihydro-1,3-benzoxazine
PubChem CID146661276
Molecular FormulaC18H18F3NO4
Molecular Weight369.34 g/mol
Exact Mass369.12
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-6-(trifluoromethoxy)-2,4-dihydro-1,3-benzoxazine
SMILESCOc1ccc(CN2COc3ccc(OC(F)(F)F)cc3C2)cc1OC
InChIInChI=1S/C18H18F3NO4/c1-23-16-5-3-12(7-17(16)24-2)9-22-10-13-8-14(26-18(19,20)21)4-6-15(13)25-11-22/h3-8H,9-11H2,1-2H3
InChIKeyHIJIFUBZXJYYOJ-UHFFFAOYSA-N
XLogP3.95
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95399903
1,2-dimethoxy-4-(trifluoromethoxy)benzene
CID 58342037
3-benzyl-6-ethoxy-2,4-dihydro-1,3-benzoxazine
CID 939627
1-[(3,4-dimethoxyphenyl)methyl]-4-[4-[4-(trifluoromethoxy)phenyl]sulfanyloxyphenyl]piperazine;propane
CID 145113172
2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1377255
propyl 4-[[9-[(3,4-dimethoxyphenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
CID 95397308
7-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 45227817
2-oxo-2-[7-(trifluoromethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 25118465
3-(pyridin-4-ylmethyl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine
CID 134122732
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-[(3,4-dimethoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 95399785
(2Z)-8-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 95399719
4-[(3,4-dimethoxyphenyl)methyl]piperazine-2,6-dione
CID 63789962

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-6-(trifluoromethoxy)-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-6-(trifluoromethoxy)-2,4-dihydro-1,3-benzoxazine (CID 146661276) is 3-[(3,4-dimethoxyphenyl)methyl]-6-(trifluoromethoxy)-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-6-(trifluoromethoxy)-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-6-(trifluoromethoxy)-2,4-dihydro-1,3-benzoxazine is COc1ccc(CN2COc3ccc(OC(F)(F)F)cc3C2)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-6-(trifluoromethoxy)-2,4-dihydro-1,3-benzoxazine?
The InChIKey is HIJIFUBZXJYYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO4/c1-23-16-5-3-12(7-17(16)24-2)9-22-10-13-8-14(26-18(19,20)21)4-6-15(13)25-11-22/h3-8H,9-11H2,1-2H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-6-(trifluoromethoxy)-2,4-dihydro-1,3-benzoxazine?
3-[(3,4-dimethoxyphenyl)methyl]-6-(trifluoromethoxy)-2,4-dihydro-1,3-benzoxazine has a molecular weight of 369.34 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-6-(trifluoromethoxy)-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 146661276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).