(2S)-1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol

C18H15F6NO3 — CID 143581539

IUPAC(2S)-1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
SMILESO[C@@H](CN1CCOc2c(-c3cccc(OC(F)(F)F)c3)cccc21)C(F)(F)F
InChIInChI=1S/C18H15F6NO3/c19-17(20,21)15(26)10-25-7-8-27-16-13(5-2-6-14(16)25)11-3-1-4-12(9-11)28-18(22,23)24/h1-6,9,15,26H,7-8,10H2/t15-/m0/s1
InChIKeyGTHSWFSMVWEJOU-HNNXBMFYSA-N
MW407.31 g/mol
LogP4.37
Rot. Bonds4

About (2S)-1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol

(2S)-1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol (PubChem CID 143581539) has the molecular formula C18H15F6NO3 and a molecular weight of 407.31 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
PubChem CID143581539
Molecular FormulaC18H15F6NO3
Molecular Weight407.31 g/mol
Exact Mass407.10
IUPAC Name(2S)-1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
SMILESO[C@@H](CN1CCOc2c(-c3cccc(OC(F)(F)F)c3)cccc21)C(F)(F)F
InChIInChI=1S/C18H15F6NO3/c19-17(20,21)15(26)10-25-7-8-27-16-13(5-2-6-14(16)25)11-3-1-4-12(9-11)28-18(22,23)24/h1-6,9,15,26H,7-8,10H2/t15-/m0/s1
InChIKeyGTHSWFSMVWEJOU-HNNXBMFYSA-N
XLogP4.37
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trifluoromethoxybenzene;(2S)-1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
CID 143581538
1,1,2,2-tetrafluoroethoxybenzene;1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
CID 143581615
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
(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
(2S)-1,1,1-trifluoro-3-[(3S)-3-[3-(trifluoromethoxy)cyclohexa-2,4-dien-1-yl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
CID 89319584
2-chloro-1-phenylethanone;bis(1,1,1-trifluoro-3-[3-phenyl-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol)
CID 159017478
1,1,1-trifluoro-3-[5-[3-(trifluoromethoxy)phenyl]-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
CID 24774927
(1R)-2-morpholin-4-yl-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethanol
CID 126446750
sulfane;(2S)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
CID 159457832
1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzothiazin-4-yl]propan-2-ol
CID 24767889
8-[3,5-bis(trifluoromethyl)phenyl]-4-(3,3,3-trifluoropropyl)-2,3-dihydro-1,4-benzoxazine;methane;1,1,2,2-tetrafluoroethoxybenzene
CID 143581571
(2S)-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-2,4-dien-1-yl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propane-1,2-diol
CID 89319502

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol (CID 143581539) is (2S)-1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol is O[C@@H](CN1CCOc2c(-c3cccc(OC(F)(F)F)c3)cccc21)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
The InChIKey is GTHSWFSMVWEJOU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15F6NO3/c19-17(20,21)15(26)10-25-7-8-27-16-13(5-2-6-14(16)25)11-3-1-4-12(9-11)28-18(22,23)24/h1-6,9,15,26H,7-8,10H2/t15-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
(2S)-1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol has a molecular weight of 407.31 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol is sourced from PubChem (CID 143581539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).