[2-(benzhydrylamino)-2-oxoethyl] 2,4-difluorobenzoate

C22H17F2NO3 — CID 2555074

IUPAC[2-(benzhydrylamino)-2-oxoethyl] 2,4-difluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1F)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H17F2NO3/c23-17-11-12-18(19(24)13-17)22(27)28-14-20(26)25-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,21H,14H2,(H,25,26)
InChIKeyXRKIIAHWFDBAEJ-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.03
Rot. Bonds6

About [2-(benzhydrylamino)-2-oxoethyl] 2,4-difluorobenzoate

[2-(benzhydrylamino)-2-oxoethyl] 2,4-difluorobenzoate (PubChem CID 2555074) has the molecular formula C22H17F2NO3 and a molecular weight of 381.38 g/mol. Its IUPAC name is [2-(benzhydrylamino)-2-oxoethyl] 2,4-difluorobenzoate.

Molecular Properties

Compound Name[2-(benzhydrylamino)-2-oxoethyl] 2,4-difluorobenzoate
PubChem CID2555074
Molecular FormulaC22H17F2NO3
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name[2-(benzhydrylamino)-2-oxoethyl] 2,4-difluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)cc1F)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H17F2NO3/c23-17-11-12-18(19(24)13-17)22(27)28-14-20(26)25-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,21H,14H2,(H,25,26)
InChIKeyXRKIIAHWFDBAEJ-UHFFFAOYSA-N
XLogP4.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 2,4-difluorobenzoate?
The IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 2,4-difluorobenzoate (CID 2555074) is [2-(benzhydrylamino)-2-oxoethyl] 2,4-difluorobenzoate.
What is the SMILES notation for [2-(benzhydrylamino)-2-oxoethyl] 2,4-difluorobenzoate?
The canonical SMILES for [2-(benzhydrylamino)-2-oxoethyl] 2,4-difluorobenzoate is O=C(COC(=O)c1ccc(F)cc1F)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(benzhydrylamino)-2-oxoethyl] 2,4-difluorobenzoate?
The InChIKey is XRKIIAHWFDBAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2NO3/c23-17-11-12-18(19(24)13-17)22(27)28-14-20(26)25-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,21H,14H2,(H,25,26).
What are the key properties of [2-(benzhydrylamino)-2-oxoethyl] 2,4-difluorobenzoate?
[2-(benzhydrylamino)-2-oxoethyl] 2,4-difluorobenzoate has a molecular weight of 381.38 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzhydrylamino)-2-oxoethyl] 2,4-difluorobenzoate is sourced from PubChem (CID 2555074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).