(3R)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine;(3S)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine

C44H32F10N2O2 — CID 157260797

IUPAC(3R)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine;(3S)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESCc1cc(C(F)(F)F)ccc1-c1ccc2c(c1)OC[C@@H](c1c(F)cccc1F)N2.Cc1cc(C(F)(F)F)ccc1-c1ccc2c(c1)OC[C@H](c1c(F)cccc1F)N2
InChIInChI=1S/2C22H16F5NO/c2*1-12-9-14(22(25,26)27)6-7-15(12)13-5-8-18-20(10-13)29-11-19(28-18)21-16(23)3-2-4-17(21)24/h2*2-10,19,28H,11H2,1H3/t2*19-/m10/s1
InChIKeyAXKWOAJVBSKNOM-OYPHMNEHSA-N
MW810.73 g/mol
LogP13.01
Rot. Bonds4

About (3R)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine;(3S)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine

(3R)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine;(3S)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 157260797) has the molecular formula C44H32F10N2O2 and a molecular weight of 810.73 g/mol. Its IUPAC name is (3R)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine;(3S)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name(3R)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine;(3S)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID157260797
Molecular FormulaC44H32F10N2O2
Molecular Weight810.73 g/mol
Exact Mass810.23
IUPAC Name(3R)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine;(3S)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESCc1cc(C(F)(F)F)ccc1-c1ccc2c(c1)OC[C@@H](c1c(F)cccc1F)N2.Cc1cc(C(F)(F)F)ccc1-c1ccc2c(c1)OC[C@H](c1c(F)cccc1F)N2
InChIInChI=1S/2C22H16F5NO/c2*1-12-9-14(22(25,26)27)6-7-15(12)13-5-8-18-20(10-13)29-11-19(28-18)21-16(23)3-2-4-17(21)24/h2*2-10,19,28H,11H2,1H3/t2*19-/m10/s1
InChIKeyAXKWOAJVBSKNOM-OYPHMNEHSA-N
XLogP13.01
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.73
LogP ≤ 513.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine;(3S)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine;(3S)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of (3R)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine;(3S)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine (CID 157260797) is (3R)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine;(3S)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for (3R)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine;(3S)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for (3R)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine;(3S)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine is Cc1cc(C(F)(F)F)ccc1-c1ccc2c(c1)OC[C@@H](c1c(F)cccc1F)N2.Cc1cc(C(F)(F)F)ccc1-c1ccc2c(c1)OC[C@H](c1c(F)cccc1F)N2.
What is the InChIKey of (3R)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine;(3S)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is AXKWOAJVBSKNOM-OYPHMNEHSA-N. The full InChI is InChI=1S/2C22H16F5NO/c2*1-12-9-14(22(25,26)27)6-7-15(12)13-5-8-18-20(10-13)29-11-19(28-18)21-16(23)3-2-4-17(21)24/h2*2-10,19,28H,11H2,1H3/t2*19-/m10/s1.
What are the key properties of (3R)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine;(3S)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine?
(3R)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine;(3S)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 810.73 g/mol, XLogP of 13.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine;(3S)-3-(2,6-difluorophenyl)-7-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 157260797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).