6-(3-chlorophenyl)-4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine

C17H15ClF3NO — CID 23435602

IUPAC6-(3-chlorophenyl)-4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine
SMILESCC1(C)OC(C(F)(F)F)Nc2ccc(-c3cccc(Cl)c3)cc21
InChIInChI=1S/C17H15ClF3NO/c1-16(2)13-9-11(10-4-3-5-12(18)8-10)6-7-14(13)22-15(23-16)17(19,20)21/h3-9,15,22H,1-2H3
InChIKeyWCLGFCXIOBIRSU-UHFFFAOYSA-N
MW341.76 g/mol
LogP5.57
Rot. Bonds1

About 6-(3-chlorophenyl)-4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine

6-(3-chlorophenyl)-4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine (PubChem CID 23435602) has the molecular formula C17H15ClF3NO and a molecular weight of 341.76 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine.

Molecular Properties

Compound Name6-(3-chlorophenyl)-4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine
PubChem CID23435602
Molecular FormulaC17H15ClF3NO
Molecular Weight341.76 g/mol
Exact Mass341.08
IUPAC Name6-(3-chlorophenyl)-4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine
SMILESCC1(C)OC(C(F)(F)F)Nc2ccc(-c3cccc(Cl)c3)cc21
InChIInChI=1S/C17H15ClF3NO/c1-16(2)13-9-11(10-4-3-5-12(18)8-10)6-7-14(13)22-15(23-16)17(19,20)21/h3-9,15,22H,1-2H3
InChIKeyWCLGFCXIOBIRSU-UHFFFAOYSA-N
XLogP5.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.76
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine?
The IUPAC name of 6-(3-chlorophenyl)-4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine (CID 23435602) is 6-(3-chlorophenyl)-4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine.
What is the SMILES notation for 6-(3-chlorophenyl)-4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine?
The canonical SMILES for 6-(3-chlorophenyl)-4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine is CC1(C)OC(C(F)(F)F)Nc2ccc(-c3cccc(Cl)c3)cc21.
What is the InChIKey of 6-(3-chlorophenyl)-4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine?
The InChIKey is WCLGFCXIOBIRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3NO/c1-16(2)13-9-11(10-4-3-5-12(18)8-10)6-7-14(13)22-15(23-16)17(19,20)21/h3-9,15,22H,1-2H3.
What are the key properties of 6-(3-chlorophenyl)-4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine?
6-(3-chlorophenyl)-4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine has a molecular weight of 341.76 g/mol, XLogP of 5.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-4,4-dimethyl-2-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine is sourced from PubChem (CID 23435602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).