2-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-methylpropanoic acid

C14H18FNO3 — CID 82142726

IUPAC2-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
SMILESCC1(C)CN(C(C)(C)C(=O)O)c2cc(F)ccc2O1
InChIInChI=1S/C14H18FNO3/c1-13(2)8-16(14(3,4)12(17)18)10-7-9(15)5-6-11(10)19-13/h5-7H,8H2,1-4H3,(H,17,18)
InChIKeyHVYNXVDODSWZCM-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.67
Rot. Bonds2

About 2-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-methylpropanoic acid

2-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-methylpropanoic acid (PubChem CID 82142726) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
PubChem CID82142726
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name2-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
SMILESCC1(C)CN(C(C)(C)C(=O)O)c2cc(F)ccc2O1
InChIInChI=1S/C14H18FNO3/c1-13(2)8-16(14(3,4)12(17)18)10-7-9(15)5-6-11(10)19-13/h5-7H,8H2,1-4H3,(H,17,18)
InChIKeyHVYNXVDODSWZCM-UHFFFAOYSA-N
XLogP2.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-methylpropanoic acid (CID 82142726) is 2-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-methylpropanoic acid is CC1(C)CN(C(C)(C)C(=O)O)c2cc(F)ccc2O1.
What is the InChIKey of 2-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-methylpropanoic acid?
The InChIKey is HVYNXVDODSWZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-13(2)8-16(14(3,4)12(17)18)10-7-9(15)5-6-11(10)19-13/h5-7H,8H2,1-4H3,(H,17,18).
What are the key properties of 2-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-methylpropanoic acid?
2-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-methylpropanoic acid has a molecular weight of 267.30 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-2-methylpropanoic acid is sourced from PubChem (CID 82142726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).