2-methyl-4,4-bis(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine

C11H9F6NO — CID 4111692

IUPAC2-methyl-4,4-bis(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine
SMILESCC1Nc2ccccc2C(C(F)(F)F)(C(F)(F)F)O1
InChIInChI=1S/C11H9F6NO/c1-6-18-8-5-3-2-4-7(8)9(19-6,10(12,13)14)11(15,16)17/h2-6,18H,1H3
InChIKeyBRXHIHYCWHUUQO-UHFFFAOYSA-N
MW285.19 g/mol
LogP3.79
Rot. Bonds

About 2-methyl-4,4-bis(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine

2-methyl-4,4-bis(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine (PubChem CID 4111692) has the molecular formula C11H9F6NO and a molecular weight of 285.19 g/mol. Its IUPAC name is 2-methyl-4,4-bis(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine.

Molecular Properties

Compound Name2-methyl-4,4-bis(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine
PubChem CID4111692
Molecular FormulaC11H9F6NO
Molecular Weight285.19 g/mol
Exact Mass285.06
IUPAC Name2-methyl-4,4-bis(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine
SMILESCC1Nc2ccccc2C(C(F)(F)F)(C(F)(F)F)O1
InChIInChI=1S/C11H9F6NO/c1-6-18-8-5-3-2-4-7(8)9(19-6,10(12,13)14)11(15,16)17/h2-6,18H,1H3
InChIKeyBRXHIHYCWHUUQO-UHFFFAOYSA-N
XLogP3.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,4-bis(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine?
The IUPAC name of 2-methyl-4,4-bis(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine (CID 4111692) is 2-methyl-4,4-bis(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine.
What is the SMILES notation for 2-methyl-4,4-bis(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine?
The canonical SMILES for 2-methyl-4,4-bis(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine is CC1Nc2ccccc2C(C(F)(F)F)(C(F)(F)F)O1.
What is the InChIKey of 2-methyl-4,4-bis(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine?
The InChIKey is BRXHIHYCWHUUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6NO/c1-6-18-8-5-3-2-4-7(8)9(19-6,10(12,13)14)11(15,16)17/h2-6,18H,1H3.
What are the key properties of 2-methyl-4,4-bis(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine?
2-methyl-4,4-bis(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine has a molecular weight of 285.19 g/mol, XLogP of 3.79, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,4-bis(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine is sourced from PubChem (CID 4111692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).