1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one

C19H18F3NO2 — CID 68765251

IUPAC1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCN1CCOc2cc(C(=O)CCc3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C19H18F3NO2/c1-23-10-11-25-18-12-14(5-8-16(18)23)17(24)9-4-13-2-6-15(7-3-13)19(20,21)22/h2-3,5-8,12H,4,9-11H2,1H3
InChIKeyMMUOKKSVXNSZFE-UHFFFAOYSA-N
MW349.35 g/mol
LogP4.35
Rot. Bonds4

About 1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one

1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 68765251) has the molecular formula C19H18F3NO2 and a molecular weight of 349.35 g/mol. Its IUPAC name is 1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID68765251
Molecular FormulaC19H18F3NO2
Molecular Weight349.35 g/mol
Exact Mass349.13
IUPAC Name1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCN1CCOc2cc(C(=O)CCc3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C19H18F3NO2/c1-23-10-11-25-18-12-14(5-8-16(18)23)17(24)9-4-13-2-6-15(7-3-13)19(20,21)22/h2-3,5-8,12H,4,9-11H2,1H3
InChIKeyMMUOKKSVXNSZFE-UHFFFAOYSA-N
XLogP4.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one (CID 68765251) is 1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one is CN1CCOc2cc(C(=O)CCc3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of 1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is MMUOKKSVXNSZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO2/c1-23-10-11-25-18-12-14(5-8-16(18)23)17(24)9-4-13-2-6-15(7-3-13)19(20,21)22/h2-3,5-8,12H,4,9-11H2,1H3.
What are the key properties of 1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 349.35 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 68765251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).