3-[3-[difluoromethoxy(difluoro)methyl]phenyl]-8-(3-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine

C22H16F5NO2 — CID 70867583

IUPAC3-[3-[difluoromethoxy(difluoro)methyl]phenyl]-8-(3-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESFc1cccc(-c2cccc3c2OCC(c2cccc(C(F)(F)OC(F)F)c2)N3)c1
InChIInChI=1S/C22H16F5NO2/c23-16-7-2-4-13(11-16)17-8-3-9-18-20(17)29-12-19(28-18)14-5-1-6-15(10-14)22(26,27)30-21(24)25/h1-11,19,21,28H,12H2
InChIKeyQTVSVPCICHSVPQ-UHFFFAOYSA-N
MW421.37 g/mol
LogP6.33
Rot. Bonds5

About 3-[3-[difluoromethoxy(difluoro)methyl]phenyl]-8-(3-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine

3-[3-[difluoromethoxy(difluoro)methyl]phenyl]-8-(3-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 70867583) has the molecular formula C22H16F5NO2 and a molecular weight of 421.37 g/mol. Its IUPAC name is 3-[3-[difluoromethoxy(difluoro)methyl]phenyl]-8-(3-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name3-[3-[difluoromethoxy(difluoro)methyl]phenyl]-8-(3-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID70867583
Molecular FormulaC22H16F5NO2
Molecular Weight421.37 g/mol
Exact Mass421.11
IUPAC Name3-[3-[difluoromethoxy(difluoro)methyl]phenyl]-8-(3-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESFc1cccc(-c2cccc3c2OCC(c2cccc(C(F)(F)OC(F)F)c2)N3)c1
InChIInChI=1S/C22H16F5NO2/c23-16-7-2-4-13(11-16)17-8-3-9-18-20(17)29-12-19(28-18)14-5-1-6-15(10-14)22(26,27)30-21(24)25/h1-11,19,21,28H,12H2
InChIKeyQTVSVPCICHSVPQ-UHFFFAOYSA-N
XLogP6.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.37
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[3-[difluoromethoxy(difluoro)methyl]phenyl]-8-(3-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[difluoromethoxy(difluoro)methyl]phenyl]-8-(3-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 3-[3-[difluoromethoxy(difluoro)methyl]phenyl]-8-(3-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine (CID 70867583) is 3-[3-[difluoromethoxy(difluoro)methyl]phenyl]-8-(3-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 3-[3-[difluoromethoxy(difluoro)methyl]phenyl]-8-(3-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 3-[3-[difluoromethoxy(difluoro)methyl]phenyl]-8-(3-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine is Fc1cccc(-c2cccc3c2OCC(c2cccc(C(F)(F)OC(F)F)c2)N3)c1.
What is the InChIKey of 3-[3-[difluoromethoxy(difluoro)methyl]phenyl]-8-(3-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is QTVSVPCICHSVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5NO2/c23-16-7-2-4-13(11-16)17-8-3-9-18-20(17)29-12-19(28-18)14-5-1-6-15(10-14)22(26,27)30-21(24)25/h1-11,19,21,28H,12H2.
What are the key properties of 3-[3-[difluoromethoxy(difluoro)methyl]phenyl]-8-(3-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine?
3-[3-[difluoromethoxy(difluoro)methyl]phenyl]-8-(3-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 421.37 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[difluoromethoxy(difluoro)methyl]phenyl]-8-(3-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 70867583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).