6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine

C12H18FN — CID 123848985

IUPAC6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine
SMILESCC=C(C)C1=C(F)N(C)CCC=C1C
InChIInChI=1S/C12H18FN/c1-5-9(2)11-10(3)7-6-8-14(4)12(11)13/h5,7H,6,8H2,1-4H3
InChIKeyLCXITQDTYIZGKT-UHFFFAOYSA-N
MW195.28 g/mol
LogP3.42
Rot. Bonds1

About 6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine

6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine (PubChem CID 123848985) has the molecular formula C12H18FN and a molecular weight of 195.28 g/mol. Its IUPAC name is 6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine.

Molecular Properties

Compound Name6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine
PubChem CID123848985
Molecular FormulaC12H18FN
Molecular Weight195.28 g/mol
Exact Mass195.14
IUPAC Name6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine
SMILESCC=C(C)C1=C(F)N(C)CCC=C1C
InChIInChI=1S/C12H18FN/c1-5-9(2)11-10(3)7-6-8-14(4)12(11)13/h5,7H,6,8H2,1-4H3
InChIKeyLCXITQDTYIZGKT-UHFFFAOYSA-N
XLogP3.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine?
The IUPAC name of 6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine (CID 123848985) is 6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine.
What is the SMILES notation for 6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine?
The canonical SMILES for 6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine is CC=C(C)C1=C(F)N(C)CCC=C1C.
What is the InChIKey of 6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine?
The InChIKey is LCXITQDTYIZGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN/c1-5-9(2)11-10(3)7-6-8-14(4)12(11)13/h5,7H,6,8H2,1-4H3.
What are the key properties of 6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine?
6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine has a molecular weight of 195.28 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine is sourced from PubChem (CID 123848985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).