2-(difluoromethyl)-2-methyl-3-prop-2-enyl-1,3-benzoxazole

C12H13F2NO — CID 102286562

IUPAC2-(difluoromethyl)-2-methyl-3-prop-2-enyl-1,3-benzoxazole
SMILESC=CCN1c2ccccc2OC1(C)C(F)F
InChIInChI=1S/C12H13F2NO/c1-3-8-15-9-6-4-5-7-10(9)16-12(15,2)11(13)14/h3-7,11H,1,8H2,2H3
InChIKeyAYMCUCWJNOSSOE-UHFFFAOYSA-N
MW225.24 g/mol
LogP3.05
Rot. Bonds3

About 2-(difluoromethyl)-2-methyl-3-prop-2-enyl-1,3-benzoxazole

2-(difluoromethyl)-2-methyl-3-prop-2-enyl-1,3-benzoxazole (PubChem CID 102286562) has the molecular formula C12H13F2NO and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-(difluoromethyl)-2-methyl-3-prop-2-enyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(difluoromethyl)-2-methyl-3-prop-2-enyl-1,3-benzoxazole
PubChem CID102286562
Molecular FormulaC12H13F2NO
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name2-(difluoromethyl)-2-methyl-3-prop-2-enyl-1,3-benzoxazole
SMILESC=CCN1c2ccccc2OC1(C)C(F)F
InChIInChI=1S/C12H13F2NO/c1-3-8-15-9-6-4-5-7-10(9)16-12(15,2)11(13)14/h3-7,11H,1,8H2,2H3
InChIKeyAYMCUCWJNOSSOE-UHFFFAOYSA-N
XLogP3.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-2-methyl-3-prop-2-enyl-1,3-benzoxazole?
The IUPAC name of 2-(difluoromethyl)-2-methyl-3-prop-2-enyl-1,3-benzoxazole (CID 102286562) is 2-(difluoromethyl)-2-methyl-3-prop-2-enyl-1,3-benzoxazole.
What is the SMILES notation for 2-(difluoromethyl)-2-methyl-3-prop-2-enyl-1,3-benzoxazole?
The canonical SMILES for 2-(difluoromethyl)-2-methyl-3-prop-2-enyl-1,3-benzoxazole is C=CCN1c2ccccc2OC1(C)C(F)F.
What is the InChIKey of 2-(difluoromethyl)-2-methyl-3-prop-2-enyl-1,3-benzoxazole?
The InChIKey is AYMCUCWJNOSSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO/c1-3-8-15-9-6-4-5-7-10(9)16-12(15,2)11(13)14/h3-7,11H,1,8H2,2H3.
What are the key properties of 2-(difluoromethyl)-2-methyl-3-prop-2-enyl-1,3-benzoxazole?
2-(difluoromethyl)-2-methyl-3-prop-2-enyl-1,3-benzoxazole has a molecular weight of 225.24 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-2-methyl-3-prop-2-enyl-1,3-benzoxazole is sourced from PubChem (CID 102286562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).