2-[[2-cyano-4-(1,1-difluoroethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid

C18H12F2N2O4 — CID 177195224

IUPAC2-[[2-cyano-4-(1,1-difluoroethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
SMILESCC(F)(F)c1ccc(OCc2nc3ccc(C(=O)O)cc3o2)c(C#N)c1
InChIInChI=1S/C18H12F2N2O4/c1-18(19,20)12-3-5-14(11(6-12)8-21)25-9-16-22-13-4-2-10(17(23)24)7-15(13)26-16/h2-7H,9H2,1H3,(H,23,24)
InChIKeyAXZUYZJJAQBZDB-UHFFFAOYSA-N
MW358.30 g/mol
LogP4.09
Rot. Bonds5

About 2-[[2-cyano-4-(1,1-difluoroethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid

2-[[2-cyano-4-(1,1-difluoroethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 177195224) has the molecular formula C18H12F2N2O4 and a molecular weight of 358.30 g/mol. Its IUPAC name is 2-[[2-cyano-4-(1,1-difluoroethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[[2-cyano-4-(1,1-difluoroethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
PubChem CID177195224
Molecular FormulaC18H12F2N2O4
Molecular Weight358.30 g/mol
Exact Mass358.08
IUPAC Name2-[[2-cyano-4-(1,1-difluoroethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
SMILESCC(F)(F)c1ccc(OCc2nc3ccc(C(=O)O)cc3o2)c(C#N)c1
InChIInChI=1S/C18H12F2N2O4/c1-18(19,20)12-3-5-14(11(6-12)8-21)25-9-16-22-13-4-2-10(17(23)24)7-15(13)26-16/h2-7H,9H2,1H3,(H,23,24)
InChIKeyAXZUYZJJAQBZDB-UHFFFAOYSA-N
XLogP4.09
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195162
2-[(2-cyano-4-iodophenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195176
2-[[2-cyano-3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195214
2-[[2-cyano-5-(1-hydroxypropyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195209
2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 24966893
2-[(6-acetyl-1,3-benzoxazol-2-yl)methoxy]-5-nitrobenzonitrile
CID 177195350
2-[(3-cyano-5-fluoro-2-pyridinyl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195196
2-[(2-cyano-5-pyrazol-1-ylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195153
2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid
CID 112605925
2-[(2-cyano-4-methylphenoxy)methyl]-1,3-benzoxazole-6-carbonitrile
CID 177195185
2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 83949597
2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358037

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyano-4-(1,1-difluoroethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[[2-cyano-4-(1,1-difluoroethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid (CID 177195224) is 2-[[2-cyano-4-(1,1-difluoroethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[[2-cyano-4-(1,1-difluoroethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[[2-cyano-4-(1,1-difluoroethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid is CC(F)(F)c1ccc(OCc2nc3ccc(C(=O)O)cc3o2)c(C#N)c1.
What is the InChIKey of 2-[[2-cyano-4-(1,1-difluoroethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is AXZUYZJJAQBZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2O4/c1-18(19,20)12-3-5-14(11(6-12)8-21)25-9-16-22-13-4-2-10(17(23)24)7-15(13)26-16/h2-7H,9H2,1H3,(H,23,24).
What are the key properties of 2-[[2-cyano-4-(1,1-difluoroethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid?
2-[[2-cyano-4-(1,1-difluoroethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 358.30 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyano-4-(1,1-difluoroethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 177195224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).