6-fluoro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid

C12H14FNO3 — CID 19780182

IUPAC6-fluoro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid
SMILESCN1CC(C)(C)Oc2c(C(=O)O)cc(F)cc21
InChIInChI=1S/C12H14FNO3/c1-12(2)6-14(3)9-5-7(13)4-8(11(15)16)10(9)17-12/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyDYVHOAUOBILJHM-UHFFFAOYSA-N
MW239.25 g/mol
LogP2.13
Rot. Bonds1

About 6-fluoro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid

6-fluoro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid (PubChem CID 19780182) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 6-fluoro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid
PubChem CID19780182
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name6-fluoro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid
SMILESCN1CC(C)(C)Oc2c(C(=O)O)cc(F)cc21
InChIInChI=1S/C12H14FNO3/c1-12(2)6-14(3)9-5-7(13)4-8(11(15)16)10(9)17-12/h4-5H,6H2,1-3H3,(H,15,16)
InChIKeyDYVHOAUOBILJHM-UHFFFAOYSA-N
XLogP2.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

N-(M-Trifluoromethylphenyl) Phenoxazine-4,6-Dicarboxylic Acid
CID 4310
4-methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine-8-carboxylic acid
CID 10655404
3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid
CID 18354941
Methyl 3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate
CID 23770643
2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid
CID 50987804
3,4-dihydro-2H-1,4-benzoxazine-8-carboxylic acid
CID 53403841
4-(carboxymethyl)-7-hydroxy-2-oxo-3H-1,4-benzoxazine-6-carboxylic acid
CID 101884103
4-Ethyl-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid
CID 127047087
Methyl 3,4-dihydro-2H-benzo[B][1,4]oxazine-8-carboxylate
CID 16244454
methyl 3,4-dihydro-2H-1,4-benzoxazine-8-carboxylate hydrochloride
CID 53302188
8-fluoro-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid
CID 82606866
4-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylic acid hydrochloride
CID 117046419

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid?
The IUPAC name of 6-fluoro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid (CID 19780182) is 6-fluoro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid.
What is the SMILES notation for 6-fluoro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid?
The canonical SMILES for 6-fluoro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid is CN1CC(C)(C)Oc2c(C(=O)O)cc(F)cc21.
What is the InChIKey of 6-fluoro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid?
The InChIKey is DYVHOAUOBILJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-12(2)6-14(3)9-5-7(13)4-8(11(15)16)10(9)17-12/h4-5H,6H2,1-3H3,(H,15,16).
What are the key properties of 6-fluoro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid?
6-fluoro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid has a molecular weight of 239.25 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2,2,4-trimethyl-3H-1,4-benzoxazine-8-carboxylic acid is sourced from PubChem (CID 19780182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).