5-fluoro-2-N-(4-methoxybutyl)-1-N-methylcyclohexa-2,4-diene-1,2-diamine

C12H21FN2O — CID 163593329

IUPAC5-fluoro-2-N-(4-methoxybutyl)-1-N-methylcyclohexa-2,4-diene-1,2-diamine
SMILESCNC1CC(F)=CC=C1NCCCCOC
InChIInChI=1S/C12H21FN2O/c1-14-12-9-10(13)5-6-11(12)15-7-3-4-8-16-2/h5-6,12,14-15H,3-4,7-9H2,1-2H3
InChIKeyGRJFXLQLUBAHEY-UHFFFAOYSA-N
MW228.31 g/mol
LogP1.73
Rot. Bonds7

About 5-fluoro-2-N-(4-methoxybutyl)-1-N-methylcyclohexa-2,4-diene-1,2-diamine

5-fluoro-2-N-(4-methoxybutyl)-1-N-methylcyclohexa-2,4-diene-1,2-diamine (PubChem CID 163593329) has the molecular formula C12H21FN2O and a molecular weight of 228.31 g/mol. Its IUPAC name is 5-fluoro-2-N-(4-methoxybutyl)-1-N-methylcyclohexa-2,4-diene-1,2-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-(4-methoxybutyl)-1-N-methylcyclohexa-2,4-diene-1,2-diamine
PubChem CID163593329
Molecular FormulaC12H21FN2O
Molecular Weight228.31 g/mol
Exact Mass228.16
IUPAC Name5-fluoro-2-N-(4-methoxybutyl)-1-N-methylcyclohexa-2,4-diene-1,2-diamine
SMILESCNC1CC(F)=CC=C1NCCCCOC
InChIInChI=1S/C12H21FN2O/c1-14-12-9-10(13)5-6-11(12)15-7-3-4-8-16-2/h5-6,12,14-15H,3-4,7-9H2,1-2H3
InChIKeyGRJFXLQLUBAHEY-UHFFFAOYSA-N
XLogP1.73
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-1-N-(5-methoxypent-1-en-2-yl)cyclohexa-1,3-diene-1,3-diamine
CID 146298722
N'-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylethane-1,2-diamine
CID 142040765
2-[(4-Methoxycyclohexa-1,3-dien-1-yl)amino]ethyl-methylazanide
CID 142040884
2-[(4-Methoxycyclohexa-1,3-dien-1-yl)amino]ethylazanide
CID 142040916
1-N-(2-ethoxyethyl)cyclohexa-2,4-diene-1,2-diamine
CID 144252406
N'-(4-methoxycyclohexa-1,3-dien-1-yl)-N,N'-dimethylethane-1,2-diamine
CID 162686620
1-N-[2-(dimethylamino)ethyl]-5-methoxycyclohexa-2,4-diene-1,2,4-triamine
CID 163519766
N'-(4-methoxycyclohexa-1,3-dien-1-yl)ethane-1,2-diamine
CID 142040917

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-(4-methoxybutyl)-1-N-methylcyclohexa-2,4-diene-1,2-diamine?
The IUPAC name of 5-fluoro-2-N-(4-methoxybutyl)-1-N-methylcyclohexa-2,4-diene-1,2-diamine (CID 163593329) is 5-fluoro-2-N-(4-methoxybutyl)-1-N-methylcyclohexa-2,4-diene-1,2-diamine.
What is the SMILES notation for 5-fluoro-2-N-(4-methoxybutyl)-1-N-methylcyclohexa-2,4-diene-1,2-diamine?
The canonical SMILES for 5-fluoro-2-N-(4-methoxybutyl)-1-N-methylcyclohexa-2,4-diene-1,2-diamine is CNC1CC(F)=CC=C1NCCCCOC.
What is the InChIKey of 5-fluoro-2-N-(4-methoxybutyl)-1-N-methylcyclohexa-2,4-diene-1,2-diamine?
The InChIKey is GRJFXLQLUBAHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN2O/c1-14-12-9-10(13)5-6-11(12)15-7-3-4-8-16-2/h5-6,12,14-15H,3-4,7-9H2,1-2H3.
What are the key properties of 5-fluoro-2-N-(4-methoxybutyl)-1-N-methylcyclohexa-2,4-diene-1,2-diamine?
5-fluoro-2-N-(4-methoxybutyl)-1-N-methylcyclohexa-2,4-diene-1,2-diamine has a molecular weight of 228.31 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-(4-methoxybutyl)-1-N-methylcyclohexa-2,4-diene-1,2-diamine is sourced from PubChem (CID 163593329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).