3-(3,4-difluorophenyl)-5-(N-methylanilino)-5-oxopentanoic acid

C18H17F2NO3 — CID 19029307

IUPAC3-(3,4-difluorophenyl)-5-(N-methylanilino)-5-oxopentanoic acid
SMILESCN(C(=O)CC(CC(=O)O)c1ccc(F)c(F)c1)c1ccccc1
InChIInChI=1S/C18H17F2NO3/c1-21(14-5-3-2-4-6-14)17(22)10-13(11-18(23)24)12-7-8-15(19)16(20)9-12/h2-9,13H,10-11H2,1H3,(H,23,24)
InChIKeyFHZYCKOCNNJWMC-UHFFFAOYSA-N
MW333.33 g/mol
LogP3.58
Rot. Bonds6

About 3-(3,4-difluorophenyl)-5-(N-methylanilino)-5-oxopentanoic acid

3-(3,4-difluorophenyl)-5-(N-methylanilino)-5-oxopentanoic acid (PubChem CID 19029307) has the molecular formula C18H17F2NO3 and a molecular weight of 333.33 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-5-(N-methylanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-5-(N-methylanilino)-5-oxopentanoic acid
PubChem CID19029307
Molecular FormulaC18H17F2NO3
Molecular Weight333.33 g/mol
Exact Mass333.12
IUPAC Name3-(3,4-difluorophenyl)-5-(N-methylanilino)-5-oxopentanoic acid
SMILESCN(C(=O)CC(CC(=O)O)c1ccc(F)c(F)c1)c1ccccc1
InChIInChI=1S/C18H17F2NO3/c1-21(14-5-3-2-4-6-14)17(22)10-13(11-18(23)24)12-7-8-15(19)16(20)9-12/h2-9,13H,10-11H2,1H3,(H,23,24)
InChIKeyFHZYCKOCNNJWMC-UHFFFAOYSA-N
XLogP3.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-5-(N-methylanilino)-5-oxopentanoic acid?
The IUPAC name of 3-(3,4-difluorophenyl)-5-(N-methylanilino)-5-oxopentanoic acid (CID 19029307) is 3-(3,4-difluorophenyl)-5-(N-methylanilino)-5-oxopentanoic acid.
What is the SMILES notation for 3-(3,4-difluorophenyl)-5-(N-methylanilino)-5-oxopentanoic acid?
The canonical SMILES for 3-(3,4-difluorophenyl)-5-(N-methylanilino)-5-oxopentanoic acid is CN(C(=O)CC(CC(=O)O)c1ccc(F)c(F)c1)c1ccccc1.
What is the InChIKey of 3-(3,4-difluorophenyl)-5-(N-methylanilino)-5-oxopentanoic acid?
The InChIKey is FHZYCKOCNNJWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO3/c1-21(14-5-3-2-4-6-14)17(22)10-13(11-18(23)24)12-7-8-15(19)16(20)9-12/h2-9,13H,10-11H2,1H3,(H,23,24).
What are the key properties of 3-(3,4-difluorophenyl)-5-(N-methylanilino)-5-oxopentanoic acid?
3-(3,4-difluorophenyl)-5-(N-methylanilino)-5-oxopentanoic acid has a molecular weight of 333.33 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-5-(N-methylanilino)-5-oxopentanoic acid is sourced from PubChem (CID 19029307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).