[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate

C16H11ClFN5O3 — CID 2535961

IUPAC[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
SMILESO=C(COC(=O)c1ccc(-n2cnnn2)cc1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C16H11ClFN5O3/c17-11-3-6-14(13(18)7-11)20-15(24)8-26-16(25)10-1-4-12(5-2-10)23-9-19-21-22-23/h1-7,9H,8H2,(H,20,24)
InChIKeyBKYHLFBUXYCUDZ-UHFFFAOYSA-N
MW375.75 g/mol
LogP2.25
Rot. Bonds5

About [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate (PubChem CID 2535961) has the molecular formula C16H11ClFN5O3 and a molecular weight of 375.75 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
PubChem CID2535961
Molecular FormulaC16H11ClFN5O3
Molecular Weight375.75 g/mol
Exact Mass375.05
IUPAC Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
SMILESO=C(COC(=O)c1ccc(-n2cnnn2)cc1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C16H11ClFN5O3/c17-11-3-6-14(13(18)7-11)20-15(24)8-26-16(25)10-1-4-12(5-2-10)23-9-19-21-22-23/h1-7,9H,8H2,(H,20,24)
InChIKeyBKYHLFBUXYCUDZ-UHFFFAOYSA-N
XLogP2.25
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.75
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate (CID 2535961) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate is O=C(COC(=O)c1ccc(-n2cnnn2)cc1)Nc1ccc(Cl)cc1F.
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The InChIKey is BKYHLFBUXYCUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN5O3/c17-11-3-6-14(13(18)7-11)20-15(24)8-26-16(25)10-1-4-12(5-2-10)23-9-19-21-22-23/h1-7,9H,8H2,(H,20,24).
What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate has a molecular weight of 375.75 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 2535961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).