4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoic acid

C17H15F2N5O3 — CID 154990934

IUPAC4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoic acid
SMILESCCN(Cn1nnn(-c2c(F)cccc2F)c1=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15F2N5O3/c1-2-22(12-8-6-11(7-9-12)16(25)26)10-23-17(27)24(21-20-23)15-13(18)4-3-5-14(15)19/h3-9H,2,10H2,1H3,(H,25,26)
InChIKeyJEULTDVQWDRAFF-UHFFFAOYSA-N
MW375.34 g/mol
LogP1.89
Rot. Bonds6

About 4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoic acid

4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoic acid (PubChem CID 154990934) has the molecular formula C17H15F2N5O3 and a molecular weight of 375.34 g/mol. Its IUPAC name is 4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoic acid
PubChem CID154990934
Molecular FormulaC17H15F2N5O3
Molecular Weight375.34 g/mol
Exact Mass375.11
IUPAC Name4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoic acid
SMILESCCN(Cn1nnn(-c2c(F)cccc2F)c1=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15F2N5O3/c1-2-22(12-8-6-11(7-9-12)16(25)26)10-23-17(27)24(21-20-23)15-13(18)4-3-5-14(15)19/h3-9H,2,10H2,1H3,(H,25,26)
InChIKeyJEULTDVQWDRAFF-UHFFFAOYSA-N
XLogP1.89
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoic acid?
The IUPAC name of 4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoic acid (CID 154990934) is 4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoic acid.
What is the SMILES notation for 4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoic acid?
The canonical SMILES for 4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoic acid is CCN(Cn1nnn(-c2c(F)cccc2F)c1=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoic acid?
The InChIKey is JEULTDVQWDRAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N5O3/c1-2-22(12-8-6-11(7-9-12)16(25)26)10-23-17(27)24(21-20-23)15-13(18)4-3-5-14(15)19/h3-9H,2,10H2,1H3,(H,25,26).
What are the key properties of 4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoic acid?
4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoic acid has a molecular weight of 375.34 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,6-difluorophenyl)-5-oxotetrazol-1-yl]methyl-ethylamino]benzoic acid is sourced from PubChem (CID 154990934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).