6-[1-(2,4-difluorophenyl)ethylamino]-6-oxohexanoic acid

C14H17F2NO3 — CID 60941112

IUPAC6-[1-(2,4-difluorophenyl)ethylamino]-6-oxohexanoic acid
SMILESCC(NC(=O)CCCCC(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C14H17F2NO3/c1-9(11-7-6-10(15)8-12(11)16)17-13(18)4-2-3-5-14(19)20/h6-9H,2-5H2,1H3,(H,17,18)(H,19,20)
InChIKeyKSJCAHJCZMYEBR-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.79
Rot. Bonds7

About 6-[1-(2,4-difluorophenyl)ethylamino]-6-oxohexanoic acid

6-[1-(2,4-difluorophenyl)ethylamino]-6-oxohexanoic acid (PubChem CID 60941112) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is 6-[1-(2,4-difluorophenyl)ethylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[1-(2,4-difluorophenyl)ethylamino]-6-oxohexanoic acid
PubChem CID60941112
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name6-[1-(2,4-difluorophenyl)ethylamino]-6-oxohexanoic acid
SMILESCC(NC(=O)CCCCC(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C14H17F2NO3/c1-9(11-7-6-10(15)8-12(11)16)17-13(18)4-2-3-5-14(19)20/h6-9H,2-5H2,1H3,(H,17,18)(H,19,20)
InChIKeyKSJCAHJCZMYEBR-UHFFFAOYSA-N
XLogP2.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,4-difluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119686258
6-[1-(4-fluorophenyl)ethylamino]-6-oxohexanoic acid
CID 54867660
N-[1-(2,4-difluorophenyl)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 177351939
3-(4-chlorophenyl)-N-[1-(2,4-difluorophenyl)ethyl]propanamide
CID 43035582
2-(tert-butylamino)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 31311994
5-[1-(4-fluorophenyl)ethylamino]-5-oxopentanoic acid
CID 60662109
N-[1-(2,4-difluorophenyl)ethyl]-2-(4-hydroxyphenyl)acetamide
CID 78806063
4-amino-N-[1-(2-chloro-4-fluorophenyl)ethyl]butanamide
CID 119330269
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 8782184
N-[1-(2,4-difluorophenyl)ethyl]-2-propan-2-ylsulfonylacetamide
CID 87023939
N-[1-(2,4-difluorophenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 51150426
2-(benzhydrylamino)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 8596226

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,4-difluorophenyl)ethylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[1-(2,4-difluorophenyl)ethylamino]-6-oxohexanoic acid (CID 60941112) is 6-[1-(2,4-difluorophenyl)ethylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[1-(2,4-difluorophenyl)ethylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[1-(2,4-difluorophenyl)ethylamino]-6-oxohexanoic acid is CC(NC(=O)CCCCC(=O)O)c1ccc(F)cc1F.
What is the InChIKey of 6-[1-(2,4-difluorophenyl)ethylamino]-6-oxohexanoic acid?
The InChIKey is KSJCAHJCZMYEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-9(11-7-6-10(15)8-12(11)16)17-13(18)4-2-3-5-14(19)20/h6-9H,2-5H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 6-[1-(2,4-difluorophenyl)ethylamino]-6-oxohexanoic acid?
6-[1-(2,4-difluorophenyl)ethylamino]-6-oxohexanoic acid has a molecular weight of 285.29 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,4-difluorophenyl)ethylamino]-6-oxohexanoic acid is sourced from PubChem (CID 60941112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).