4-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-3,1-benzoxazine

C17H16FNO — CID 122370987

IUPAC4-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-3,1-benzoxazine
SMILESCc1ccc(C2=Nc3ccccc3C(C)(CF)O2)cc1
InChIInChI=1S/C17H16FNO/c1-12-7-9-13(10-8-12)16-19-15-6-4-3-5-14(15)17(2,11-18)20-16/h3-10H,11H2,1-2H3
InChIKeyATBGVHXHDXJMCB-UHFFFAOYSA-N
MW269.32 g/mol
LogP4.29
Rot. Bonds2

About 4-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-3,1-benzoxazine

4-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-3,1-benzoxazine (PubChem CID 122370987) has the molecular formula C17H16FNO and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-3,1-benzoxazine.

Molecular Properties

Compound Name4-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-3,1-benzoxazine
PubChem CID122370987
Molecular FormulaC17H16FNO
Molecular Weight269.32 g/mol
Exact Mass269.12
IUPAC Name4-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-3,1-benzoxazine
SMILESCc1ccc(C2=Nc3ccccc3C(C)(CF)O2)cc1
InChIInChI=1S/C17H16FNO/c1-12-7-9-13(10-8-12)16-19-15-6-4-3-5-14(15)17(2,11-18)20-16/h3-10H,11H2,1-2H3
InChIKeyATBGVHXHDXJMCB-UHFFFAOYSA-N
XLogP4.29
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-3,1-benzoxazine?
The IUPAC name of 4-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-3,1-benzoxazine (CID 122370987) is 4-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-3,1-benzoxazine.
What is the SMILES notation for 4-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-3,1-benzoxazine?
The canonical SMILES for 4-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-3,1-benzoxazine is Cc1ccc(C2=Nc3ccccc3C(C)(CF)O2)cc1.
What is the InChIKey of 4-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-3,1-benzoxazine?
The InChIKey is ATBGVHXHDXJMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO/c1-12-7-9-13(10-8-12)16-19-15-6-4-3-5-14(15)17(2,11-18)20-16/h3-10H,11H2,1-2H3.
What are the key properties of 4-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-3,1-benzoxazine?
4-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-3,1-benzoxazine has a molecular weight of 269.32 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(fluoromethyl)-4-methyl-2-(4-methylphenyl)-3,1-benzoxazine is sourced from PubChem (CID 122370987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).