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

C27H18F13NO3 — CID 24767828

IUPAC(2S)-3-[(3S)-8-[3,5-bis(trifluoromethyl)phenyl]-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(C(F)(F)F)cc(C(F)(F)F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIInChI=1S/C27H18F13NO3/c28-23(29)27(39,40)44-17-4-1-3-13(9-17)20-12-43-22-18(5-2-6-19(22)41(20)11-21(42)26(36,37)38)14-7-15(24(30,31)32)10-16(8-14)25(33,34)35/h1-10,20-21,23,42H,11-12H2/t20-,21+/m1/s1
InChIKeyQRLRYADUYDBIBX-RTWAWAEBSA-N
MW651.42 g/mol
LogP8.49
Rot. Bonds7

About (2S)-3-[(3S)-8-[3,5-bis(trifluoromethyl)phenyl]-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-bis(trifluoromethyl)phenyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 24767828) has the molecular formula C27H18F13NO3 and a molecular weight of 651.42 g/mol. Its IUPAC name is (2S)-3-[(3S)-8-[3,5-bis(trifluoromethyl)phenyl]-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-bis(trifluoromethyl)phenyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID24767828
Molecular FormulaC27H18F13NO3
Molecular Weight651.42 g/mol
Exact Mass651.11
IUPAC Name(2S)-3-[(3S)-8-[3,5-bis(trifluoromethyl)phenyl]-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(C(F)(F)F)cc(C(F)(F)F)c3)c2OC[C@@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIInChI=1S/C27H18F13NO3/c28-23(29)27(39,40)44-17-4-1-3-13(9-17)20-12-43-22-18(5-2-6-19(22)41(20)11-21(42)26(36,37)38)14-7-15(24(30,31)32)10-16(8-14)25(33,34)35/h1-10,20-21,23,42H,11-12H2/t20-,21+/m1/s1
InChIKeyQRLRYADUYDBIBX-RTWAWAEBSA-N
XLogP8.49
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.42
LogP ≤ 58.49
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-bis(trifluoromethyl)phenyl]-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-bis(trifluoromethyl)phenyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-1,1,1-trifluoropropan-2-ol (CID 24767828) is (2S)-3-[(3S)-8-[3,5-bis(trifluoromethyl)phenyl]-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-bis(trifluoromethyl)phenyl]-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-bis(trifluoromethyl)phenyl]-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(C(F)(F)F)cc(C(F)(F)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-bis(trifluoromethyl)phenyl]-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 QRLRYADUYDBIBX-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H18F13NO3/c28-23(29)27(39,40)44-17-4-1-3-13(9-17)20-12-43-22-18(5-2-6-19(22)41(20)11-21(42)26(36,37)38)14-7-15(24(30,31)32)10-16(8-14)25(33,34)35/h1-10,20-21,23,42H,11-12H2/t20-,21+/m1/s1.
What are the key properties of (2S)-3-[(3S)-8-[3,5-bis(trifluoromethyl)phenyl]-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-bis(trifluoromethyl)phenyl]-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 651.42 g/mol, XLogP of 8.49, 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-bis(trifluoromethyl)phenyl]-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 24767828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).