2-butyl-3-ethyl-6-fluoro-3H-azepine

C12H18FN — CID 123565806

IUPAC2-butyl-3-ethyl-6-fluoro-3H-azepine
SMILESCCCCC1=NC=C(F)C=CC1CC
InChIInChI=1S/C12H18FN/c1-3-5-6-12-10(4-2)7-8-11(13)9-14-12/h7-10H,3-6H2,1-2H3
InChIKeyGCQNDGPCMVDTEC-UHFFFAOYSA-N
MW195.28 g/mol
LogP4.02
Rot. Bonds4

About 2-butyl-3-ethyl-6-fluoro-3H-azepine

2-butyl-3-ethyl-6-fluoro-3H-azepine (PubChem CID 123565806) has the molecular formula C12H18FN and a molecular weight of 195.28 g/mol. Its IUPAC name is 2-butyl-3-ethyl-6-fluoro-3H-azepine.

Molecular Properties

Compound Name2-butyl-3-ethyl-6-fluoro-3H-azepine
PubChem CID123565806
Molecular FormulaC12H18FN
Molecular Weight195.28 g/mol
Exact Mass195.14
IUPAC Name2-butyl-3-ethyl-6-fluoro-3H-azepine
SMILESCCCCC1=NC=C(F)C=CC1CC
InChIInChI=1S/C12H18FN/c1-3-5-6-12-10(4-2)7-8-11(13)9-14-12/h7-10H,3-6H2,1-2H3
InChIKeyGCQNDGPCMVDTEC-UHFFFAOYSA-N
XLogP4.02
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-ethyl-6-fluoro-3H-azepine?
The IUPAC name of 2-butyl-3-ethyl-6-fluoro-3H-azepine (CID 123565806) is 2-butyl-3-ethyl-6-fluoro-3H-azepine.
What is the SMILES notation for 2-butyl-3-ethyl-6-fluoro-3H-azepine?
The canonical SMILES for 2-butyl-3-ethyl-6-fluoro-3H-azepine is CCCCC1=NC=C(F)C=CC1CC.
What is the InChIKey of 2-butyl-3-ethyl-6-fluoro-3H-azepine?
The InChIKey is GCQNDGPCMVDTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN/c1-3-5-6-12-10(4-2)7-8-11(13)9-14-12/h7-10H,3-6H2,1-2H3.
What are the key properties of 2-butyl-3-ethyl-6-fluoro-3H-azepine?
2-butyl-3-ethyl-6-fluoro-3H-azepine has a molecular weight of 195.28 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-ethyl-6-fluoro-3H-azepine is sourced from PubChem (CID 123565806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).