1-(2-tert-butyl-3H-azepin-5-yl)-2-fluoroethanone

C12H16FNO — CID 59984740

IUPAC1-(2-tert-butyl-3H-azepin-5-yl)-2-fluoroethanone
SMILESCC(C)(C)C1=NC=CC(C(=O)CF)=CC1
InChIInChI=1S/C12H16FNO/c1-12(2,3)11-5-4-9(6-7-14-11)10(15)8-13/h4,6-7H,5,8H2,1-3H3
InChIKeyJUCJJXFWOXQMHL-UHFFFAOYSA-N
MW209.26 g/mol
LogP2.86
Rot. Bonds2

About 1-(2-tert-butyl-3H-azepin-5-yl)-2-fluoroethanone

1-(2-tert-butyl-3H-azepin-5-yl)-2-fluoroethanone (PubChem CID 59984740) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is 1-(2-tert-butyl-3H-azepin-5-yl)-2-fluoroethanone.

Molecular Properties

Compound Name1-(2-tert-butyl-3H-azepin-5-yl)-2-fluoroethanone
PubChem CID59984740
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name1-(2-tert-butyl-3H-azepin-5-yl)-2-fluoroethanone
SMILESCC(C)(C)C1=NC=CC(C(=O)CF)=CC1
InChIInChI=1S/C12H16FNO/c1-12(2,3)11-5-4-9(6-7-14-11)10(15)8-13/h4,6-7H,5,8H2,1-3H3
InChIKeyJUCJJXFWOXQMHL-UHFFFAOYSA-N
XLogP2.86
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-3H-azepin-5-yl)-2-fluoroethanone?
The IUPAC name of 1-(2-tert-butyl-3H-azepin-5-yl)-2-fluoroethanone (CID 59984740) is 1-(2-tert-butyl-3H-azepin-5-yl)-2-fluoroethanone.
What is the SMILES notation for 1-(2-tert-butyl-3H-azepin-5-yl)-2-fluoroethanone?
The canonical SMILES for 1-(2-tert-butyl-3H-azepin-5-yl)-2-fluoroethanone is CC(C)(C)C1=NC=CC(C(=O)CF)=CC1.
What is the InChIKey of 1-(2-tert-butyl-3H-azepin-5-yl)-2-fluoroethanone?
The InChIKey is JUCJJXFWOXQMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO/c1-12(2,3)11-5-4-9(6-7-14-11)10(15)8-13/h4,6-7H,5,8H2,1-3H3.
What are the key properties of 1-(2-tert-butyl-3H-azepin-5-yl)-2-fluoroethanone?
1-(2-tert-butyl-3H-azepin-5-yl)-2-fluoroethanone has a molecular weight of 209.26 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-3H-azepin-5-yl)-2-fluoroethanone is sourced from PubChem (CID 59984740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).