4-chloro-3-ethyl-5,5-difluoroazepane

C8H14ClF2N — CID 175586618

IUPAC4-chloro-3-ethyl-5,5-difluoroazepane
SMILESCCC1CNCCC(F)(F)C1Cl
InChIInChI=1S/C8H14ClF2N/c1-2-6-5-12-4-3-8(10,11)7(6)9/h6-7,12H,2-5H2,1H3
InChIKeyGLSSPFGUMPJIJM-UHFFFAOYSA-N
MW197.66 g/mol
LogP2.25
Rot. Bonds1

About 4-chloro-3-ethyl-5,5-difluoroazepane

4-chloro-3-ethyl-5,5-difluoroazepane (PubChem CID 175586618) has the molecular formula C8H14ClF2N and a molecular weight of 197.66 g/mol. Its IUPAC name is 4-chloro-3-ethyl-5,5-difluoroazepane.

Molecular Properties

Compound Name4-chloro-3-ethyl-5,5-difluoroazepane
PubChem CID175586618
Molecular FormulaC8H14ClF2N
Molecular Weight197.66 g/mol
Exact Mass197.08
IUPAC Name4-chloro-3-ethyl-5,5-difluoroazepane
SMILESCCC1CNCCC(F)(F)C1Cl
InChIInChI=1S/C8H14ClF2N/c1-2-6-5-12-4-3-8(10,11)7(6)9/h6-7,12H,2-5H2,1H3
InChIKeyGLSSPFGUMPJIJM-UHFFFAOYSA-N
XLogP2.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.66
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-ethyl-5,5-difluoroazepane?
The IUPAC name of 4-chloro-3-ethyl-5,5-difluoroazepane (CID 175586618) is 4-chloro-3-ethyl-5,5-difluoroazepane.
What is the SMILES notation for 4-chloro-3-ethyl-5,5-difluoroazepane?
The canonical SMILES for 4-chloro-3-ethyl-5,5-difluoroazepane is CCC1CNCCC(F)(F)C1Cl.
What is the InChIKey of 4-chloro-3-ethyl-5,5-difluoroazepane?
The InChIKey is GLSSPFGUMPJIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClF2N/c1-2-6-5-12-4-3-8(10,11)7(6)9/h6-7,12H,2-5H2,1H3.
What are the key properties of 4-chloro-3-ethyl-5,5-difluoroazepane?
4-chloro-3-ethyl-5,5-difluoroazepane has a molecular weight of 197.66 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-ethyl-5,5-difluoroazepane is sourced from PubChem (CID 175586618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).