6-[1-(4-fluorophenyl)ethylamino]-6-oxohexanoic acid

C14H18FNO3 — CID 54867660

IUPAC6-[1-(4-fluorophenyl)ethylamino]-6-oxohexanoic acid
SMILESCC(NC(=O)CCCCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C14H18FNO3/c1-10(11-6-8-12(15)9-7-11)16-13(17)4-2-3-5-14(18)19/h6-10H,2-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyDJMLUYPJCPTDKN-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.65
Rot. Bonds7

About 6-[1-(4-fluorophenyl)ethylamino]-6-oxohexanoic acid

6-[1-(4-fluorophenyl)ethylamino]-6-oxohexanoic acid (PubChem CID 54867660) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 6-[1-(4-fluorophenyl)ethylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[1-(4-fluorophenyl)ethylamino]-6-oxohexanoic acid
PubChem CID54867660
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name6-[1-(4-fluorophenyl)ethylamino]-6-oxohexanoic acid
SMILESCC(NC(=O)CCCCC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C14H18FNO3/c1-10(11-6-8-12(15)9-7-11)16-13(17)4-2-3-5-14(18)19/h6-10H,2-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyDJMLUYPJCPTDKN-UHFFFAOYSA-N
XLogP2.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.65
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

5-[1-(4-fluorophenyl)ethylamino]-5-oxopentanoic acid
CID 60662109
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxybutanamide
CID 81349027
6-[1-(4-methylsulfanylphenyl)ethylamino]-6-oxohexanoic acid
CID 60942052
4-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
CID 81350119
5-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-5-oxopentanoic acid
CID 60708185
3-amino-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 61247716
5-[1-(3,4-difluorophenyl)ethylamino]-5-oxopentanoic acid
CID 60662108
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-phenoxybutanamide
CID 94330096
5-[1-(4-ethylphenyl)ethylamino]-5-oxopentanoic acid
CID 60662045
6-[1-(2,4-difluorophenyl)ethylamino]-6-oxohexanoic acid
CID 60941112
5-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-methyl-5-oxopentanoic acid
CID 81351309
5-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-methyl-5-oxopentanoic acid
CID 81351821

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-fluorophenyl)ethylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[1-(4-fluorophenyl)ethylamino]-6-oxohexanoic acid (CID 54867660) is 6-[1-(4-fluorophenyl)ethylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[1-(4-fluorophenyl)ethylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[1-(4-fluorophenyl)ethylamino]-6-oxohexanoic acid is CC(NC(=O)CCCCC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 6-[1-(4-fluorophenyl)ethylamino]-6-oxohexanoic acid?
The InChIKey is DJMLUYPJCPTDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-10(11-6-8-12(15)9-7-11)16-13(17)4-2-3-5-14(18)19/h6-10H,2-5H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 6-[1-(4-fluorophenyl)ethylamino]-6-oxohexanoic acid?
6-[1-(4-fluorophenyl)ethylamino]-6-oxohexanoic acid has a molecular weight of 267.30 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-fluorophenyl)ethylamino]-6-oxohexanoic acid is sourced from PubChem (CID 54867660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).