2-tert-butyl-4-(fluoromethyl)-4-methyl-3,1-benzoxazine

C14H18FNO — CID 122370992

IUPAC2-tert-butyl-4-(fluoromethyl)-4-methyl-3,1-benzoxazine
SMILESCC(C)(C)C1=Nc2ccccc2C(C)(CF)O1
InChIInChI=1S/C14H18FNO/c1-13(2,3)12-16-11-8-6-5-7-10(11)14(4,9-15)17-12/h5-8H,9H2,1-4H3
InChIKeyZSGFYXAUBNKIQM-UHFFFAOYSA-N
MW235.30 g/mol
LogP3.98
Rot. Bonds1

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

2-tert-butyl-4-(fluoromethyl)-4-methyl-3,1-benzoxazine (PubChem CID 122370992) has the molecular formula C14H18FNO and a molecular weight of 235.30 g/mol. Its IUPAC name is 2-tert-butyl-4-(fluoromethyl)-4-methyl-3,1-benzoxazine.

Molecular Properties

Compound Name2-tert-butyl-4-(fluoromethyl)-4-methyl-3,1-benzoxazine
PubChem CID122370992
Molecular FormulaC14H18FNO
Molecular Weight235.30 g/mol
Exact Mass235.14
IUPAC Name2-tert-butyl-4-(fluoromethyl)-4-methyl-3,1-benzoxazine
SMILESCC(C)(C)C1=Nc2ccccc2C(C)(CF)O1
InChIInChI=1S/C14H18FNO/c1-13(2,3)12-16-11-8-6-5-7-10(11)14(4,9-15)17-12/h5-8H,9H2,1-4H3
InChIKeyZSGFYXAUBNKIQM-UHFFFAOYSA-N
XLogP3.98
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(fluoromethyl)-4-methyl-3,1-benzoxazine?
The IUPAC name of 2-tert-butyl-4-(fluoromethyl)-4-methyl-3,1-benzoxazine (CID 122370992) is 2-tert-butyl-4-(fluoromethyl)-4-methyl-3,1-benzoxazine.
What is the SMILES notation for 2-tert-butyl-4-(fluoromethyl)-4-methyl-3,1-benzoxazine?
The canonical SMILES for 2-tert-butyl-4-(fluoromethyl)-4-methyl-3,1-benzoxazine is CC(C)(C)C1=Nc2ccccc2C(C)(CF)O1.
What is the InChIKey of 2-tert-butyl-4-(fluoromethyl)-4-methyl-3,1-benzoxazine?
The InChIKey is ZSGFYXAUBNKIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO/c1-13(2,3)12-16-11-8-6-5-7-10(11)14(4,9-15)17-12/h5-8H,9H2,1-4H3.
What are the key properties of 2-tert-butyl-4-(fluoromethyl)-4-methyl-3,1-benzoxazine?
2-tert-butyl-4-(fluoromethyl)-4-methyl-3,1-benzoxazine has a molecular weight of 235.30 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(fluoromethyl)-4-methyl-3,1-benzoxazine is sourced from PubChem (CID 122370992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).