5-[1-(3,4-difluorophenyl)ethylamino]-5-oxopentanoic acid

C13H15F2NO3 — CID 60662108

IUPAC5-[1-(3,4-difluorophenyl)ethylamino]-5-oxopentanoic acid
SMILESCC(NC(=O)CCCC(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2NO3/c1-8(9-5-6-10(14)11(15)7-9)16-12(17)3-2-4-13(18)19/h5-8H,2-4H2,1H3,(H,16,17)(H,18,19)
InChIKeyMFDQEHHSYYXHFI-UHFFFAOYSA-N
MW271.26 g/mol
LogP2.40
Rot. Bonds6

About 5-[1-(3,4-difluorophenyl)ethylamino]-5-oxopentanoic acid

5-[1-(3,4-difluorophenyl)ethylamino]-5-oxopentanoic acid (PubChem CID 60662108) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is 5-[1-(3,4-difluorophenyl)ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[1-(3,4-difluorophenyl)ethylamino]-5-oxopentanoic acid
PubChem CID60662108
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name5-[1-(3,4-difluorophenyl)ethylamino]-5-oxopentanoic acid
SMILESCC(NC(=O)CCCC(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2NO3/c1-8(9-5-6-10(14)11(15)7-9)16-12(17)3-2-4-13(18)19/h5-8H,2-4H2,1H3,(H,16,17)(H,18,19)
InChIKeyMFDQEHHSYYXHFI-UHFFFAOYSA-N
XLogP2.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-N-[1-(3,4-difluorophenyl)ethyl]pentanamide
CID 43697347
5-[1-(4-fluorophenyl)ethylamino]-5-oxopentanoic acid
CID 60662109
N-[1-(3,4-difluorophenyl)ethyl]butanamide
CID 60630405
N-[1-(3,4-difluorophenyl)ethyl]-4-(propan-2-ylamino)butanamide
CID 60850443
6-[1-(4-fluorophenyl)ethylamino]-6-oxohexanoic acid
CID 54867660
N-[1-(3,4-difluorophenyl)ethyl]-3-(propan-2-ylamino)propanamide
CID 54924909
N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutanamide
CID 78778452
N-[1-(3,4-difluorophenyl)ethyl]-2-phenylacetamide
CID 112764194
2-(tert-butylamino)-N-[1-(3,4-difluorophenyl)ethyl]acetamide
CID 47839633
5-[1-(4-ethylphenyl)ethylamino]-5-oxopentanoic acid
CID 60662045
4-(4-acetylphenoxy)-N-[1-(3,4-difluorophenyl)ethyl]butanamide
CID 78778582
N-[1-(3,4-difluorophenyl)ethyl]-3-phenylbutanamide
CID 43000604

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,4-difluorophenyl)ethylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[1-(3,4-difluorophenyl)ethylamino]-5-oxopentanoic acid (CID 60662108) is 5-[1-(3,4-difluorophenyl)ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[1-(3,4-difluorophenyl)ethylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[1-(3,4-difluorophenyl)ethylamino]-5-oxopentanoic acid is CC(NC(=O)CCCC(=O)O)c1ccc(F)c(F)c1.
What is the InChIKey of 5-[1-(3,4-difluorophenyl)ethylamino]-5-oxopentanoic acid?
The InChIKey is MFDQEHHSYYXHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-8(9-5-6-10(14)11(15)7-9)16-12(17)3-2-4-13(18)19/h5-8H,2-4H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-[1-(3,4-difluorophenyl)ethylamino]-5-oxopentanoic acid?
5-[1-(3,4-difluorophenyl)ethylamino]-5-oxopentanoic acid has a molecular weight of 271.26 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,4-difluorophenyl)ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 60662108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).