4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine

C17H14F3NO — CID 102291699

IUPAC4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine
SMILESCC1(C)OC(c2ccc(C(F)(F)F)cc2)=Nc2ccccc21
InChIInChI=1S/C17H14F3NO/c1-16(2)13-5-3-4-6-14(13)21-15(22-16)11-7-9-12(10-8-11)17(18,19)20/h3-10H,1-2H3
InChIKeyKHRRUBFHCKWIDO-UHFFFAOYSA-N
MW305.30 g/mol
LogP5.05
Rot. Bonds1

About 4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine

4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine (PubChem CID 102291699) has the molecular formula C17H14F3NO and a molecular weight of 305.30 g/mol. Its IUPAC name is 4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine.

Molecular Properties

Compound Name4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine
PubChem CID102291699
Molecular FormulaC17H14F3NO
Molecular Weight305.30 g/mol
Exact Mass305.10
IUPAC Name4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine
SMILESCC1(C)OC(c2ccc(C(F)(F)F)cc2)=Nc2ccccc21
InChIInChI=1S/C17H14F3NO/c1-16(2)13-5-3-4-6-14(13)21-15(22-16)11-7-9-12(10-8-11)17(18,19)20/h3-10H,1-2H3
InChIKeyKHRRUBFHCKWIDO-UHFFFAOYSA-N
XLogP5.05
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.30
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine?
The IUPAC name of 4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine (CID 102291699) is 4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine.
What is the SMILES notation for 4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine?
The canonical SMILES for 4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine is CC1(C)OC(c2ccc(C(F)(F)F)cc2)=Nc2ccccc21.
What is the InChIKey of 4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine?
The InChIKey is KHRRUBFHCKWIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO/c1-16(2)13-5-3-4-6-14(13)21-15(22-16)11-7-9-12(10-8-11)17(18,19)20/h3-10H,1-2H3.
What are the key properties of 4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine?
4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine has a molecular weight of 305.30 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[4-(trifluoromethyl)phenyl]-3,1-benzoxazine is sourced from PubChem (CID 102291699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).