2-(4-chlorophenyl)-4-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methyl-1,3-benzoxazine

C22H17ClF2N2O — CID 166132402

IUPAC2-(4-chlorophenyl)-4-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methyl-1,3-benzoxazine
SMILESCc1cc(C2=NC(C)(c3ccc(Cl)cc3)Oc3ccccc32)cnc1C(F)F
InChIInChI=1S/C22H17ClF2N2O/c1-13-11-14(12-26-19(13)21(24)25)20-17-5-3-4-6-18(17)28-22(2,27-20)15-7-9-16(23)10-8-15/h3-12,21H,1-2H3
InChIKeySONTVNCKJBJDQZ-UHFFFAOYSA-N
MW398.84 g/mol
LogP6.08
Rot. Bonds3

About 2-(4-chlorophenyl)-4-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methyl-1,3-benzoxazine

2-(4-chlorophenyl)-4-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methyl-1,3-benzoxazine (PubChem CID 166132402) has the molecular formula C22H17ClF2N2O and a molecular weight of 398.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methyl-1,3-benzoxazine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methyl-1,3-benzoxazine
PubChem CID166132402
Molecular FormulaC22H17ClF2N2O
Molecular Weight398.84 g/mol
Exact Mass398.10
IUPAC Name2-(4-chlorophenyl)-4-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methyl-1,3-benzoxazine
SMILESCc1cc(C2=NC(C)(c3ccc(Cl)cc3)Oc3ccccc32)cnc1C(F)F
InChIInChI=1S/C22H17ClF2N2O/c1-13-11-14(12-26-19(13)21(24)25)20-17-5-3-4-6-18(17)28-22(2,27-20)15-7-9-16(23)10-8-15/h3-12,21H,1-2H3
InChIKeySONTVNCKJBJDQZ-UHFFFAOYSA-N
XLogP6.08
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.84
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methyl-1,3-benzoxazine?
The IUPAC name of 2-(4-chlorophenyl)-4-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methyl-1,3-benzoxazine (CID 166132402) is 2-(4-chlorophenyl)-4-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methyl-1,3-benzoxazine.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methyl-1,3-benzoxazine?
The canonical SMILES for 2-(4-chlorophenyl)-4-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methyl-1,3-benzoxazine is Cc1cc(C2=NC(C)(c3ccc(Cl)cc3)Oc3ccccc32)cnc1C(F)F.
What is the InChIKey of 2-(4-chlorophenyl)-4-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methyl-1,3-benzoxazine?
The InChIKey is SONTVNCKJBJDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N2O/c1-13-11-14(12-26-19(13)21(24)25)20-17-5-3-4-6-18(17)28-22(2,27-20)15-7-9-16(23)10-8-15/h3-12,21H,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-4-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methyl-1,3-benzoxazine?
2-(4-chlorophenyl)-4-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methyl-1,3-benzoxazine has a molecular weight of 398.84 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2-methyl-1,3-benzoxazine is sourced from PubChem (CID 166132402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).