3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbutan-1-amine

C13H20FN — CID 134365777

IUPAC3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbutan-1-amine
SMILESCC(CCN(C)C)C1=CCC=C(F)C=C1
InChIInChI=1S/C13H20FN/c1-11(9-10-15(2)3)12-5-4-6-13(14)8-7-12/h5-8,11H,4,9-10H2,1-3H3
InChIKeyYRNDXAPKKMZQMP-UHFFFAOYSA-N
MW209.31 g/mol
LogP3.31
Rot. Bonds4

About 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbutan-1-amine

3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbutan-1-amine (PubChem CID 134365777) has the molecular formula C13H20FN and a molecular weight of 209.31 g/mol. Its IUPAC name is 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbutan-1-amine
PubChem CID134365777
Molecular FormulaC13H20FN
Molecular Weight209.31 g/mol
Exact Mass209.16
IUPAC Name3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbutan-1-amine
SMILESCC(CCN(C)C)C1=CCC=C(F)C=C1
InChIInChI=1S/C13H20FN/c1-11(9-10-15(2)3)12-5-4-6-13(14)8-7-12/h5-8,11H,4,9-10H2,1-3H3
InChIKeyYRNDXAPKKMZQMP-UHFFFAOYSA-N
XLogP3.31
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbutan-1-amine?
The IUPAC name of 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbutan-1-amine (CID 134365777) is 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbutan-1-amine?
The canonical SMILES for 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbutan-1-amine is CC(CCN(C)C)C1=CCC=C(F)C=C1.
What is the InChIKey of 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbutan-1-amine?
The InChIKey is YRNDXAPKKMZQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN/c1-11(9-10-15(2)3)12-5-4-6-13(14)8-7-12/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbutan-1-amine?
3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbutan-1-amine has a molecular weight of 209.31 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluorocyclohepta-1,4,6-trien-1-yl)-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 134365777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).