1-[3-(chloromethyl)-5-fluorophenyl]-2-ethylazepane

C15H21ClFN — CID 106530530

IUPAC1-[3-(chloromethyl)-5-fluorophenyl]-2-ethylazepane
SMILESCCC1CCCCCN1c1cc(F)cc(CCl)c1
InChIInChI=1S/C15H21ClFN/c1-2-14-6-4-3-5-7-18(14)15-9-12(11-16)8-13(17)10-15/h8-10,14H,2-7,11H2,1H3
InChIKeyYPZGJJMGBYQWBA-UHFFFAOYSA-N
MW269.79 g/mol
LogP4.72
Rot. Bonds3

About 1-[3-(chloromethyl)-5-fluorophenyl]-2-ethylazepane

1-[3-(chloromethyl)-5-fluorophenyl]-2-ethylazepane (PubChem CID 106530530) has the molecular formula C15H21ClFN and a molecular weight of 269.79 g/mol. Its IUPAC name is 1-[3-(chloromethyl)-5-fluorophenyl]-2-ethylazepane.

Molecular Properties

Compound Name1-[3-(chloromethyl)-5-fluorophenyl]-2-ethylazepane
PubChem CID106530530
Molecular FormulaC15H21ClFN
Molecular Weight269.79 g/mol
Exact Mass269.13
IUPAC Name1-[3-(chloromethyl)-5-fluorophenyl]-2-ethylazepane
SMILESCCC1CCCCCN1c1cc(F)cc(CCl)c1
InChIInChI=1S/C15H21ClFN/c1-2-14-6-4-3-5-7-18(14)15-9-12(11-16)8-13(17)10-15/h8-10,14H,2-7,11H2,1H3
InChIKeyYPZGJJMGBYQWBA-UHFFFAOYSA-N
XLogP4.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.79
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(chloromethyl)-5-fluorophenyl]azocane
CID 106530289
1-[6-tert-butyl-4-(chloromethyl)-2-pyridinyl]-2-ethylazepane
CID 104691311
[3-(2-ethylazepan-1-yl)phenyl]methanamine
CID 102814297
4-(chloromethyl)-2-(2-ethylpiperidin-1-yl)-6-propylpyridine
CID 113380643
2-ethyl-1-(2,4,6-trifluorophenyl)pyrrolidine
CID 154695193
4-(chloromethyl)-2-(2-ethylpiperidin-1-yl)-3-fluoropyridine
CID 105383470
2-ethyl-1-(4-methylphenyl)piperidine
CID 90712958
2-(2-ethylazepan-1-yl)-4,5-difluoroaniline
CID 112751845
1-[4-(bromomethyl)-2,6-difluorophenyl]-2-ethylpiperidine
CID 107079893
[2-(2-ethylpiperidin-1-yl)-5-fluorophenyl]methanamine
CID 43313937
[4-(2-ethylpiperidin-1-yl)-2-fluorophenyl]methanamine
CID 115366675
1-[3-(chloromethyl)-5-fluorophenyl]-3-methoxypiperidine
CID 106530547

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)-5-fluorophenyl]-2-ethylazepane?
The IUPAC name of 1-[3-(chloromethyl)-5-fluorophenyl]-2-ethylazepane (CID 106530530) is 1-[3-(chloromethyl)-5-fluorophenyl]-2-ethylazepane.
What is the SMILES notation for 1-[3-(chloromethyl)-5-fluorophenyl]-2-ethylazepane?
The canonical SMILES for 1-[3-(chloromethyl)-5-fluorophenyl]-2-ethylazepane is CCC1CCCCCN1c1cc(F)cc(CCl)c1.
What is the InChIKey of 1-[3-(chloromethyl)-5-fluorophenyl]-2-ethylazepane?
The InChIKey is YPZGJJMGBYQWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN/c1-2-14-6-4-3-5-7-18(14)15-9-12(11-16)8-13(17)10-15/h8-10,14H,2-7,11H2,1H3.
What are the key properties of 1-[3-(chloromethyl)-5-fluorophenyl]-2-ethylazepane?
1-[3-(chloromethyl)-5-fluorophenyl]-2-ethylazepane has a molecular weight of 269.79 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)-5-fluorophenyl]-2-ethylazepane is sourced from PubChem (CID 106530530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).