3-(furan-2-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine

C19H14F3NO3 — CID 59009044

IUPAC3-(furan-2-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESFC(F)(F)Oc1cccc(-c2cccc3c2OCC(c2ccco2)N3)c1
InChIInChI=1S/C19H14F3NO3/c20-19(21,22)26-13-5-1-4-12(10-13)14-6-2-7-15-18(14)25-11-16(23-15)17-8-3-9-24-17/h1-10,16,23H,11H2
InChIKeyCKYDCHYKPZPOGI-UHFFFAOYSA-N
MW361.32 g/mol
LogP5.39
Rot. Bonds3

About 3-(furan-2-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine

3-(furan-2-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 59009044) has the molecular formula C19H14F3NO3 and a molecular weight of 361.32 g/mol. Its IUPAC name is 3-(furan-2-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name3-(furan-2-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID59009044
Molecular FormulaC19H14F3NO3
Molecular Weight361.32 g/mol
Exact Mass361.09
IUPAC Name3-(furan-2-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESFC(F)(F)Oc1cccc(-c2cccc3c2OCC(c2ccco2)N3)c1
InChIInChI=1S/C19H14F3NO3/c20-19(21,22)26-13-5-1-4-12(10-13)14-6-2-7-15-18(14)25-11-16(23-15)17-8-3-9-24-17/h1-10,16,23H,11H2
InChIKeyCKYDCHYKPZPOGI-UHFFFAOYSA-N
XLogP5.39
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.32
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 59379246
3-[3-[difluoromethoxy(difluoro)methyl]phenyl]-8-(3-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 70867583
1,2-difluoro-3-[3-(trifluoromethoxy)phenyl]benzene
CID 22355337
1-methyl-2-[3-(trifluoromethoxy)phenyl]benzene
CID 18715807
1,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]benzene
CID 57085724
1-fluoro-4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzene
CID 134629043
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
(2S)-1,1,1-trifluoro-3-[(3R)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
CID 24767861
2-fluoro-3-[3-(trifluoromethoxy)phenyl]aniline
CID 134624108
7-[3-(trifluoromethoxy)phenyl]-1H-indole
CID 59107903
3,3-dimethyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-3-yl]butan-2-one
CID 24767885
[(7S)-7-(furan-2-yl)-1,4-thiazepan-4-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 124671082

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 3-(furan-2-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine (CID 59009044) is 3-(furan-2-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 3-(furan-2-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 3-(furan-2-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine is FC(F)(F)Oc1cccc(-c2cccc3c2OCC(c2ccco2)N3)c1.
What is the InChIKey of 3-(furan-2-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is CKYDCHYKPZPOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO3/c20-19(21,22)26-13-5-1-4-12(10-13)14-6-2-7-15-18(14)25-11-16(23-15)17-8-3-9-24-17/h1-10,16,23H,11H2.
What are the key properties of 3-(furan-2-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine?
3-(furan-2-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 361.32 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-8-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 59009044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).