(3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine

C21H13F6NO2 — CID 59379246

IUPAC(3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESFc1cc(-c2cccc3c2OC[C@H](c2cccc(OC(F)(F)F)c2)N3)cc(F)c1F
InChIInChI=1S/C21H13F6NO2/c22-15-8-12(9-16(23)19(15)24)14-5-2-6-17-20(14)29-10-18(28-17)11-3-1-4-13(7-11)30-21(25,26)27/h1-9,18,28H,10H2/t18-/m1/s1
InChIKeyWABMPPGHVDSIRW-GOSISDBHSA-N
MW425.33 g/mol
LogP6.22
Rot. Bonds3

About (3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine

(3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 59379246) has the molecular formula C21H13F6NO2 and a molecular weight of 425.33 g/mol. Its IUPAC name is (3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name(3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID59379246
Molecular FormulaC21H13F6NO2
Molecular Weight425.33 g/mol
Exact Mass425.09
IUPAC Name(3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESFc1cc(-c2cccc3c2OC[C@H](c2cccc(OC(F)(F)F)c2)N3)cc(F)c1F
InChIInChI=1S/C21H13F6NO2/c22-15-8-12(9-16(23)19(15)24)14-5-2-6-17-20(14)29-10-18(28-17)11-3-1-4-13(7-11)30-21(25,26)27/h1-9,18,28H,10H2/t18-/m1/s1
InChIKeyWABMPPGHVDSIRW-GOSISDBHSA-N
XLogP6.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.33
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of (3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine (CID 59379246) is (3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for (3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for (3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine is Fc1cc(-c2cccc3c2OC[C@H](c2cccc(OC(F)(F)F)c2)N3)cc(F)c1F.
What is the InChIKey of (3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is WABMPPGHVDSIRW-GOSISDBHSA-N. The full InChI is InChI=1S/C21H13F6NO2/c22-15-8-12(9-16(23)19(15)24)14-5-2-6-17-20(14)29-10-18(28-17)11-3-1-4-13(7-11)30-21(25,26)27/h1-9,18,28H,10H2/t18-/m1/s1.
What are the key properties of (3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine?
(3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 425.33 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(trifluoromethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 59379246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).