1-[1-(3-fluorocyclopenta-1,3-dien-1-yl)ethenyl]-3,5-dimethylazepane

C15H22FN — CID 138507743

IUPAC1-[1-(3-fluorocyclopenta-1,3-dien-1-yl)ethenyl]-3,5-dimethylazepane
SMILESC=C(C1=CC(F)=CC1)N1CCC(C)CC(C)C1
InChIInChI=1S/C15H22FN/c1-11-6-7-17(10-12(2)8-11)13(3)14-4-5-15(16)9-14/h5,9,11-12H,3-4,6-8,10H2,1-2H3
InChIKeyBEFFVEXONRQUJX-UHFFFAOYSA-N
MW235.35 g/mol
LogP4.05
Rot. Bonds2

About 1-[1-(3-fluorocyclopenta-1,3-dien-1-yl)ethenyl]-3,5-dimethylazepane

1-[1-(3-fluorocyclopenta-1,3-dien-1-yl)ethenyl]-3,5-dimethylazepane (PubChem CID 138507743) has the molecular formula C15H22FN and a molecular weight of 235.35 g/mol. Its IUPAC name is 1-[1-(3-fluorocyclopenta-1,3-dien-1-yl)ethenyl]-3,5-dimethylazepane.

Molecular Properties

Compound Name1-[1-(3-fluorocyclopenta-1,3-dien-1-yl)ethenyl]-3,5-dimethylazepane
PubChem CID138507743
Molecular FormulaC15H22FN
Molecular Weight235.35 g/mol
Exact Mass235.17
IUPAC Name1-[1-(3-fluorocyclopenta-1,3-dien-1-yl)ethenyl]-3,5-dimethylazepane
SMILESC=C(C1=CC(F)=CC1)N1CCC(C)CC(C)C1
InChIInChI=1S/C15H22FN/c1-11-6-7-17(10-12(2)8-11)13(3)14-4-5-15(16)9-14/h5,9,11-12H,3-4,6-8,10H2,1-2H3
InChIKeyBEFFVEXONRQUJX-UHFFFAOYSA-N
XLogP4.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluorocyclopenta-1,3-dien-1-yl)ethenyl]-3,5-dimethylazepane?
The IUPAC name of 1-[1-(3-fluorocyclopenta-1,3-dien-1-yl)ethenyl]-3,5-dimethylazepane (CID 138507743) is 1-[1-(3-fluorocyclopenta-1,3-dien-1-yl)ethenyl]-3,5-dimethylazepane.
What is the SMILES notation for 1-[1-(3-fluorocyclopenta-1,3-dien-1-yl)ethenyl]-3,5-dimethylazepane?
The canonical SMILES for 1-[1-(3-fluorocyclopenta-1,3-dien-1-yl)ethenyl]-3,5-dimethylazepane is C=C(C1=CC(F)=CC1)N1CCC(C)CC(C)C1.
What is the InChIKey of 1-[1-(3-fluorocyclopenta-1,3-dien-1-yl)ethenyl]-3,5-dimethylazepane?
The InChIKey is BEFFVEXONRQUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN/c1-11-6-7-17(10-12(2)8-11)13(3)14-4-5-15(16)9-14/h5,9,11-12H,3-4,6-8,10H2,1-2H3.
What are the key properties of 1-[1-(3-fluorocyclopenta-1,3-dien-1-yl)ethenyl]-3,5-dimethylazepane?
1-[1-(3-fluorocyclopenta-1,3-dien-1-yl)ethenyl]-3,5-dimethylazepane has a molecular weight of 235.35 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluorocyclopenta-1,3-dien-1-yl)ethenyl]-3,5-dimethylazepane is sourced from PubChem (CID 138507743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).