(2S)-3-[(3S)-8-(3,5-difluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol

C25H18F9NO3 — CID 24767892

IUPAC(2S)-3-[(3S)-8-(3,5-difluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol
SMILESO[C@@H](CN1c2cccc(-c3cc(F)cc(F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIInChI=1S/C25H18F9NO3/c26-15-7-14(8-16(27)10-15)18-5-2-6-19-22(18)37-12-20(35(19)11-21(36)24(30,31)32)13-3-1-4-17(9-13)38-25(33,34)23(28)29/h1-10,20-21,23,36H,11-12H2/t20-,21+/m1/s1
InChIKeyHFLMLMQGYJQWFT-RTWAWAEBSA-N
MW551.41 g/mol
LogP6.73
Rot. Bonds7

About (2S)-3-[(3S)-8-(3,5-difluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol

(2S)-3-[(3S)-8-(3,5-difluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 24767892) has the molecular formula C25H18F9NO3 and a molecular weight of 551.41 g/mol. Its IUPAC name is (2S)-3-[(3S)-8-(3,5-difluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-3-[(3S)-8-(3,5-difluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID24767892
Molecular FormulaC25H18F9NO3
Molecular Weight551.41 g/mol
Exact Mass551.11
IUPAC Name(2S)-3-[(3S)-8-(3,5-difluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol
SMILESO[C@@H](CN1c2cccc(-c3cc(F)cc(F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIInChI=1S/C25H18F9NO3/c26-15-7-14(8-16(27)10-15)18-5-2-6-19-22(18)37-12-20(35(19)11-21(36)24(30,31)32)13-3-1-4-17(9-13)38-25(33,34)23(28)29/h1-10,20-21,23,36H,11-12H2/t20-,21+/m1/s1
InChIKeyHFLMLMQGYJQWFT-RTWAWAEBSA-N
XLogP6.73
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.41
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-3-[(3S)-8-(3,5-difluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-3-[(3S)-8-(3,5-difluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol (CID 24767892) is (2S)-3-[(3S)-8-(3,5-difluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-3-[(3S)-8-(3,5-difluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-3-[(3S)-8-(3,5-difluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol is O[C@@H](CN1c2cccc(-c3cc(F)cc(F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F.
What is the InChIKey of (2S)-3-[(3S)-8-(3,5-difluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is HFLMLMQGYJQWFT-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H18F9NO3/c26-15-7-14(8-16(27)10-15)18-5-2-6-19-22(18)37-12-20(35(19)11-21(36)24(30,31)32)13-3-1-4-17(9-13)38-25(33,34)23(28)29/h1-10,20-21,23,36H,11-12H2/t20-,21+/m1/s1.
What are the key properties of (2S)-3-[(3S)-8-(3,5-difluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol?
(2S)-3-[(3S)-8-(3,5-difluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 551.41 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3S)-8-(3,5-difluorophenyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 24767892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).