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

C17H9F3N2O4 — CID 177195162

IUPAC2-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
SMILESN#Cc1cc(C(F)(F)F)ccc1OCc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C17H9F3N2O4/c18-17(19,20)11-2-4-13(10(5-11)7-21)25-8-15-22-12-3-1-9(16(23)24)6-14(12)26-15/h1-6H,8H2,(H,23,24)
InChIKeyDYRKMHOLFRDNBW-UHFFFAOYSA-N
MW362.26 g/mol
LogP4.00
Rot. Bonds4

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

2-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 177195162) has the molecular formula C17H9F3N2O4 and a molecular weight of 362.26 g/mol. Its IUPAC name is 2-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
PubChem CID177195162
Molecular FormulaC17H9F3N2O4
Molecular Weight362.26 g/mol
Exact Mass362.05
IUPAC Name2-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
SMILESN#Cc1cc(C(F)(F)F)ccc1OCc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C17H9F3N2O4/c18-17(19,20)11-2-4-13(10(5-11)7-21)25-8-15-22-12-3-1-9(16(23)24)6-14(12)26-15/h1-6H,8H2,(H,23,24)
InChIKeyDYRKMHOLFRDNBW-UHFFFAOYSA-N
XLogP4.00
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-cyano-4-(1,1-difluoroethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid
CID 177195224
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-[(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-[(6-acetyl-1,3-benzoxazol-2-yl)methoxy]-5-nitrobenzonitrile
CID 177195350
2-[(4-tert-butylphenoxy)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 24966893
2-[(2-cyano-4-methylphenoxy)methyl]-1,3-benzoxazole-6-carbonitrile
CID 177195185
2-(3-hydroxypropoxy)-5-(trifluoromethyl)benzonitrile
CID 43153605
ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate
CID 59825201
2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358037

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid (CID 177195162) is 2-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid is N#Cc1cc(C(F)(F)F)ccc1OCc1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is DYRKMHOLFRDNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N2O4/c18-17(19,20)11-2-4-13(10(5-11)7-21)25-8-15-22-12-3-1-9(16(23)24)6-14(12)26-15/h1-6H,8H2,(H,23,24).
What are the key properties of 2-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid?
2-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 362.26 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyano-4-(trifluoromethyl)phenoxy]methyl]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 177195162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).