[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate

C17H13ClFN5O3 — CID 18080237

IUPAC[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
SMILESCC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H13ClFN5O3/c1-10(16(25)21-15-6-5-12(19)8-14(15)18)27-17(26)11-3-2-4-13(7-11)24-9-20-22-23-24/h2-10H,1H3,(H,21,25)
InChIKeyOZSZKJOUIVFIJD-UHFFFAOYSA-N
MW389.77 g/mol
LogP2.64
Rot. Bonds5

About [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate (PubChem CID 18080237) has the molecular formula C17H13ClFN5O3 and a molecular weight of 389.77 g/mol. Its IUPAC name is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
PubChem CID18080237
Molecular FormulaC17H13ClFN5O3
Molecular Weight389.77 g/mol
Exact Mass389.07
IUPAC Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
SMILESCC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H13ClFN5O3/c1-10(16(25)21-15-6-5-12(19)8-14(15)18)27-17(26)11-3-2-4-13(7-11)24-9-20-22-23-24/h2-10H,1H3,(H,21,25)
InChIKeyOZSZKJOUIVFIJD-UHFFFAOYSA-N
XLogP2.64
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.77
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 2355810
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2-(4-Fluorophenyl)-2-oxoethyl 3-(1H-tetrazol-1-yl)benzoate
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[1-(3-Chloroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 18080722
[1-(2-Fluoroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 25162093
(1-Oxo-1-phenylpropan-2-yl) 3-(tetrazol-1-yl)benzoate
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[1-(4-Fluoroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 18081043
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
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[1-(Benzylamino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 17480654
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 18080463
[1-(4-Ethylanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 24978796

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate?
The IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate (CID 18080237) is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate?
The canonical SMILES for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate is CC(OC(=O)c1cccc(-n2cnnn2)c1)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate?
The InChIKey is OZSZKJOUIVFIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN5O3/c1-10(16(25)21-15-6-5-12(19)8-14(15)18)27-17(26)11-3-2-4-13(7-11)24-9-20-22-23-24/h2-10H,1H3,(H,21,25).
What are the key properties of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate?
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate has a molecular weight of 389.77 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 18080237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).