3-[[(3,4-difluorophenyl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid

C14H14F2N2O3 — CID 138003729

IUPAC3-[[(3,4-difluorophenyl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid
SMILESCc1onc(CN(C)Cc2ccc(F)c(F)c2)c1C(=O)O
InChIInChI=1S/C14H14F2N2O3/c1-8-13(14(19)20)12(17-21-8)7-18(2)6-9-3-4-10(15)11(16)5-9/h3-5H,6-7H2,1-2H3,(H,19,20)
InChIKeyKEYWIMFVBCTRAV-UHFFFAOYSA-N
MW296.27 g/mol
LogP2.59
Rot. Bonds5

About 3-[[(3,4-difluorophenyl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid

3-[[(3,4-difluorophenyl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid (PubChem CID 138003729) has the molecular formula C14H14F2N2O3 and a molecular weight of 296.27 g/mol. Its IUPAC name is 3-[[(3,4-difluorophenyl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(3,4-difluorophenyl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid
PubChem CID138003729
Molecular FormulaC14H14F2N2O3
Molecular Weight296.27 g/mol
Exact Mass296.10
IUPAC Name3-[[(3,4-difluorophenyl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid
SMILESCc1onc(CN(C)Cc2ccc(F)c(F)c2)c1C(=O)O
InChIInChI=1S/C14H14F2N2O3/c1-8-13(14(19)20)12(17-21-8)7-18(2)6-9-3-4-10(15)11(16)5-9/h3-5H,6-7H2,1-2H3,(H,19,20)
InChIKeyKEYWIMFVBCTRAV-UHFFFAOYSA-N
XLogP2.59
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3,4-difluorophenyl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[[(3,4-difluorophenyl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid (CID 138003729) is 3-[[(3,4-difluorophenyl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[[(3,4-difluorophenyl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[[(3,4-difluorophenyl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid is Cc1onc(CN(C)Cc2ccc(F)c(F)c2)c1C(=O)O.
What is the InChIKey of 3-[[(3,4-difluorophenyl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid?
The InChIKey is KEYWIMFVBCTRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O3/c1-8-13(14(19)20)12(17-21-8)7-18(2)6-9-3-4-10(15)11(16)5-9/h3-5H,6-7H2,1-2H3,(H,19,20).
What are the key properties of 3-[[(3,4-difluorophenyl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid?
3-[[(3,4-difluorophenyl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid has a molecular weight of 296.27 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3,4-difluorophenyl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 138003729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).