3-(4-ethyl-7-fluorocyclohepta-1,3,5-trien-1-yl)oxy-N,N-dimethylpropan-1-amine

C14H22FNO — CID 143437546

IUPAC3-(4-ethyl-7-fluorocyclohepta-1,3,5-trien-1-yl)oxy-N,N-dimethylpropan-1-amine
SMILESCCC1=CC=C(OCCCN(C)C)C(F)C=C1
InChIInChI=1S/C14H22FNO/c1-4-12-6-8-13(15)14(9-7-12)17-11-5-10-16(2)3/h6-9,13H,4-5,10-11H2,1-3H3
InChIKeySRNDVPMNUSCJHY-UHFFFAOYSA-N
MW239.33 g/mol
LogP3.08
Rot. Bonds6

About 3-(4-ethyl-7-fluorocyclohepta-1,3,5-trien-1-yl)oxy-N,N-dimethylpropan-1-amine

3-(4-ethyl-7-fluorocyclohepta-1,3,5-trien-1-yl)oxy-N,N-dimethylpropan-1-amine (PubChem CID 143437546) has the molecular formula C14H22FNO and a molecular weight of 239.33 g/mol. Its IUPAC name is 3-(4-ethyl-7-fluorocyclohepta-1,3,5-trien-1-yl)oxy-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(4-ethyl-7-fluorocyclohepta-1,3,5-trien-1-yl)oxy-N,N-dimethylpropan-1-amine
PubChem CID143437546
Molecular FormulaC14H22FNO
Molecular Weight239.33 g/mol
Exact Mass239.17
IUPAC Name3-(4-ethyl-7-fluorocyclohepta-1,3,5-trien-1-yl)oxy-N,N-dimethylpropan-1-amine
SMILESCCC1=CC=C(OCCCN(C)C)C(F)C=C1
InChIInChI=1S/C14H22FNO/c1-4-12-6-8-13(15)14(9-7-12)17-11-5-10-16(2)3/h6-9,13H,4-5,10-11H2,1-3H3
InChIKeySRNDVPMNUSCJHY-UHFFFAOYSA-N
XLogP3.08
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.33
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-(5-fluoro-2-methylcyclohepta-1,6-dien-1-yl)oxy-N-methylpropan-1-amine
CID 143263466
3-(7-fluoro-5-methylcyclohepta-1,4,6-trien-1-yl)oxy-N,N-dimethylpropan-1-amine
CID 146247094
N,N-dimethyl-3-(4-methylcyclohepta-1,3,5-trien-1-yl)oxypropan-1-amine
CID 141976005
1-(4-methoxycyclohepta-1,4,6-trien-1-yl)-N,N-dimethylethanamine
CID 143224153
N,N-dimethyl-3-[(3E)-5-methylidenehepta-1,3-dien-3-yl]oxypropan-1-amine
CID 144461324

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-7-fluorocyclohepta-1,3,5-trien-1-yl)oxy-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(4-ethyl-7-fluorocyclohepta-1,3,5-trien-1-yl)oxy-N,N-dimethylpropan-1-amine (CID 143437546) is 3-(4-ethyl-7-fluorocyclohepta-1,3,5-trien-1-yl)oxy-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(4-ethyl-7-fluorocyclohepta-1,3,5-trien-1-yl)oxy-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(4-ethyl-7-fluorocyclohepta-1,3,5-trien-1-yl)oxy-N,N-dimethylpropan-1-amine is CCC1=CC=C(OCCCN(C)C)C(F)C=C1.
What is the InChIKey of 3-(4-ethyl-7-fluorocyclohepta-1,3,5-trien-1-yl)oxy-N,N-dimethylpropan-1-amine?
The InChIKey is SRNDVPMNUSCJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO/c1-4-12-6-8-13(15)14(9-7-12)17-11-5-10-16(2)3/h6-9,13H,4-5,10-11H2,1-3H3.
What are the key properties of 3-(4-ethyl-7-fluorocyclohepta-1,3,5-trien-1-yl)oxy-N,N-dimethylpropan-1-amine?
3-(4-ethyl-7-fluorocyclohepta-1,3,5-trien-1-yl)oxy-N,N-dimethylpropan-1-amine has a molecular weight of 239.33 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-7-fluorocyclohepta-1,3,5-trien-1-yl)oxy-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 143437546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).