5-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxypentan-1-amine

C13H20FNO — CID 143599172

IUPAC5-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxypentan-1-amine
SMILESCC1=CCC=C(OCCCCCN)C(F)=C1
InChIInChI=1S/C13H20FNO/c1-11-6-5-7-13(12(14)10-11)16-9-4-2-3-8-15/h6-7,10H,2-5,8-9,15H2,1H3
InChIKeyRWUBAOKDKGNOSO-UHFFFAOYSA-N
MW225.31 g/mol
LogP3.22
Rot. Bonds6

About 5-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxypentan-1-amine

5-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxypentan-1-amine (PubChem CID 143599172) has the molecular formula C13H20FNO and a molecular weight of 225.31 g/mol. Its IUPAC name is 5-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxypentan-1-amine.

Molecular Properties

Compound Name5-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxypentan-1-amine
PubChem CID143599172
Molecular FormulaC13H20FNO
Molecular Weight225.31 g/mol
Exact Mass225.15
IUPAC Name5-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxypentan-1-amine
SMILESCC1=CCC=C(OCCCCCN)C(F)=C1
InChIInChI=1S/C13H20FNO/c1-11-6-5-7-13(12(14)10-11)16-9-4-2-3-8-15/h6-7,10H,2-5,8-9,15H2,1H3
InChIKeyRWUBAOKDKGNOSO-UHFFFAOYSA-N
XLogP3.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E,5E)-7,7,7-trifluoro-3-[(E)-2-methoxyethenyl]-4-pentoxyhepta-3,5-dien-1-amine
CID 172608939
2-(5-Ethoxy-4-methoxycyclohepta-1,3,5-trien-1-yl)ethanamine
CID 143109946
(Z)-4-(methoxymethyl)-6-methylideneoct-4-en-1-amine
CID 103392077
4-(Methoxymethyl)-6-methylhepta-4,6-dien-1-amine
CID 103392102

Frequently Asked Questions

What is the IUPAC name of 5-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxypentan-1-amine?
The IUPAC name of 5-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxypentan-1-amine (CID 143599172) is 5-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxypentan-1-amine.
What is the SMILES notation for 5-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxypentan-1-amine?
The canonical SMILES for 5-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxypentan-1-amine is CC1=CCC=C(OCCCCCN)C(F)=C1.
What is the InChIKey of 5-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxypentan-1-amine?
The InChIKey is RWUBAOKDKGNOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO/c1-11-6-5-7-13(12(14)10-11)16-9-4-2-3-8-15/h6-7,10H,2-5,8-9,15H2,1H3.
What are the key properties of 5-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxypentan-1-amine?
5-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxypentan-1-amine has a molecular weight of 225.31 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxypentan-1-amine is sourced from PubChem (CID 143599172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).