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

C26H21F8NO4 — CID 24767901

IUPAC(2S)-1-fluoro-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
SMILESO[C@H](CF)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C26H21F8NO4/c27-12-17(36)13-35-21-9-3-8-20(15-4-1-7-19(10-15)39-26(32,33)34)23(21)37-14-22(35)16-5-2-6-18(11-16)38-25(30,31)24(28)29/h1-11,17,22,24,36H,12-14H2/t17-,22-/m1/s1
InChIKeyFKJJMMKURBBIHS-VGOFRKELSA-N
MW563.44 g/mol
LogP6.76
Rot. Bonds9

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

(2S)-1-fluoro-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol (PubChem CID 24767901) has the molecular formula C26H21F8NO4 and a molecular weight of 563.44 g/mol. Its IUPAC name is (2S)-1-fluoro-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-fluoro-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
PubChem CID24767901
Molecular FormulaC26H21F8NO4
Molecular Weight563.44 g/mol
Exact Mass563.13
IUPAC Name(2S)-1-fluoro-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
SMILESO[C@H](CF)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C26H21F8NO4/c27-12-17(36)13-35-21-9-3-8-20(15-4-1-7-19(10-15)39-26(32,33)34)23(21)37-14-22(35)16-5-2-6-18(11-16)38-25(30,31)24(28)29/h1-11,17,22,24,36H,12-14H2/t17-,22-/m1/s1
InChIKeyFKJJMMKURBBIHS-VGOFRKELSA-N
XLogP6.76
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.44
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-fluoro-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
The IUPAC name of (2S)-1-fluoro-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol (CID 24767901) is (2S)-1-fluoro-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-fluoro-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
The canonical SMILES for (2S)-1-fluoro-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol is O[C@H](CF)CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of (2S)-1-fluoro-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
The InChIKey is FKJJMMKURBBIHS-VGOFRKELSA-N. The full InChI is InChI=1S/C26H21F8NO4/c27-12-17(36)13-35-21-9-3-8-20(15-4-1-7-19(10-15)39-26(32,33)34)23(21)37-14-22(35)16-5-2-6-18(11-16)38-25(30,31)24(28)29/h1-11,17,22,24,36H,12-14H2/t17-,22-/m1/s1.
What are the key properties of (2S)-1-fluoro-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol?
(2S)-1-fluoro-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol has a molecular weight of 563.44 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-fluoro-3-[(3S)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol is sourced from PubChem (CID 24767901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).