benzyl 2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoate

C18H16ClF2NO4 — CID 145361376

IUPACbenzyl 2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoate
SMILESO=C(OCc1ccccc1)C(CO)NC(=O)C(F)(F)c1cccc(Cl)c1
InChIInChI=1S/C18H16ClF2NO4/c19-14-8-4-7-13(9-14)18(20,21)17(25)22-15(10-23)16(24)26-11-12-5-2-1-3-6-12/h1-9,15,23H,10-11H2,(H,22,25)
InChIKeyXSCOTMASTUTJDW-UHFFFAOYSA-N
MW383.78 g/mol
LogP2.65
Rot. Bonds7

About benzyl 2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoate

benzyl 2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoate (PubChem CID 145361376) has the molecular formula C18H16ClF2NO4 and a molecular weight of 383.78 g/mol. Its IUPAC name is benzyl 2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namebenzyl 2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoate
PubChem CID145361376
Molecular FormulaC18H16ClF2NO4
Molecular Weight383.78 g/mol
Exact Mass383.07
IUPAC Namebenzyl 2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoate
SMILESO=C(OCc1ccccc1)C(CO)NC(=O)C(F)(F)c1cccc(Cl)c1
InChIInChI=1S/C18H16ClF2NO4/c19-14-8-4-7-13(9-14)18(20,21)17(25)22-15(10-23)16(24)26-11-12-5-2-1-3-6-12/h1-9,15,23H,10-11H2,(H,22,25)
InChIKeyXSCOTMASTUTJDW-UHFFFAOYSA-N
XLogP2.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.78
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoate?
The IUPAC name of benzyl 2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoate (CID 145361376) is benzyl 2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for benzyl 2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoate?
The canonical SMILES for benzyl 2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoate is O=C(OCc1ccccc1)C(CO)NC(=O)C(F)(F)c1cccc(Cl)c1.
What is the InChIKey of benzyl 2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoate?
The InChIKey is XSCOTMASTUTJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2NO4/c19-14-8-4-7-13(9-14)18(20,21)17(25)22-15(10-23)16(24)26-11-12-5-2-1-3-6-12/h1-9,15,23H,10-11H2,(H,22,25).
What are the key properties of benzyl 2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoate?
benzyl 2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoate has a molecular weight of 383.78 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-(3-chlorophenyl)-2,2-difluoroacetyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 145361376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).