1-tert-butyl-4-fluoro-4,5-dihydroazepine

C10H16FN — CID 163452796

IUPAC1-tert-butyl-4-fluoro-4,5-dihydroazepine
SMILESCC(C)(C)N1C=CCC(F)C=C1
InChIInChI=1S/C10H16FN/c1-10(2,3)12-7-4-5-9(11)6-8-12/h4,6-9H,5H2,1-3H3
InChIKeyBHYWMZJIQXSKJF-UHFFFAOYSA-N
MW169.24 g/mol
LogP2.86
Rot. Bonds

About 1-tert-butyl-4-fluoro-4,5-dihydroazepine

1-tert-butyl-4-fluoro-4,5-dihydroazepine (PubChem CID 163452796) has the molecular formula C10H16FN and a molecular weight of 169.24 g/mol. Its IUPAC name is 1-tert-butyl-4-fluoro-4,5-dihydroazepine.

Molecular Properties

Compound Name1-tert-butyl-4-fluoro-4,5-dihydroazepine
PubChem CID163452796
Molecular FormulaC10H16FN
Molecular Weight169.24 g/mol
Exact Mass169.13
IUPAC Name1-tert-butyl-4-fluoro-4,5-dihydroazepine
SMILESCC(C)(C)N1C=CCC(F)C=C1
InChIInChI=1S/C10H16FN/c1-10(2,3)12-7-4-5-9(11)6-8-12/h4,6-9H,5H2,1-3H3
InChIKeyBHYWMZJIQXSKJF-UHFFFAOYSA-N
XLogP2.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.24
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-fluoro-4,5-dihydroazepine?
The IUPAC name of 1-tert-butyl-4-fluoro-4,5-dihydroazepine (CID 163452796) is 1-tert-butyl-4-fluoro-4,5-dihydroazepine.
What is the SMILES notation for 1-tert-butyl-4-fluoro-4,5-dihydroazepine?
The canonical SMILES for 1-tert-butyl-4-fluoro-4,5-dihydroazepine is CC(C)(C)N1C=CCC(F)C=C1.
What is the InChIKey of 1-tert-butyl-4-fluoro-4,5-dihydroazepine?
The InChIKey is BHYWMZJIQXSKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FN/c1-10(2,3)12-7-4-5-9(11)6-8-12/h4,6-9H,5H2,1-3H3.
What are the key properties of 1-tert-butyl-4-fluoro-4,5-dihydroazepine?
1-tert-butyl-4-fluoro-4,5-dihydroazepine has a molecular weight of 169.24 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-fluoro-4,5-dihydroazepine is sourced from PubChem (CID 163452796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).