1-[3-(chloromethyl)-5-fluorophenyl]azocane

C14H19ClFN — CID 106530289

IUPAC1-[3-(chloromethyl)-5-fluorophenyl]azocane
SMILESFc1cc(CCl)cc(N2CCCCCCC2)c1
InChIInChI=1S/C14H19ClFN/c15-11-12-8-13(16)10-14(9-12)17-6-4-2-1-3-5-7-17/h8-10H,1-7,11H2
InChIKeyGGAVKDQBYUMKCR-UHFFFAOYSA-N
MW255.76 g/mol
LogP4.34
Rot. Bonds2

About 1-[3-(chloromethyl)-5-fluorophenyl]azocane

1-[3-(chloromethyl)-5-fluorophenyl]azocane (PubChem CID 106530289) has the molecular formula C14H19ClFN and a molecular weight of 255.76 g/mol. Its IUPAC name is 1-[3-(chloromethyl)-5-fluorophenyl]azocane.

Molecular Properties

Compound Name1-[3-(chloromethyl)-5-fluorophenyl]azocane
PubChem CID106530289
Molecular FormulaC14H19ClFN
Molecular Weight255.76 g/mol
Exact Mass255.12
IUPAC Name1-[3-(chloromethyl)-5-fluorophenyl]azocane
SMILESFc1cc(CCl)cc(N2CCCCCCC2)c1
InChIInChI=1S/C14H19ClFN/c15-11-12-8-13(16)10-14(9-12)17-6-4-2-1-3-5-7-17/h8-10H,1-7,11H2
InChIKeyGGAVKDQBYUMKCR-UHFFFAOYSA-N
XLogP4.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.76
LogP ≤ 54.34
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-(3,5-difluorophenyl)piperidine
CID 55251038
(3-fluoro-5-pyrrolidin-1-ylphenyl)methanamine
CID 102813283
1-(3,5-difluorophenyl)pyrrolidine
CID 18454792
1-[3-(chloromethyl)-5-fluorophenyl]-3-methoxypiperidine
CID 106530547
1-[3-(chloromethyl)-5-fluorophenyl]-2-ethylazepane
CID 106530530
(3-fluoro-5-thiomorpholin-4-ylphenyl)methanol
CID 106529680
4-[1-[3-(chloromethyl)-5-fluorophenyl]pyrrolidin-3-yl]morpholine
CID 106530449
[3-(4,4-diethylpiperidin-1-yl)-5-fluorophenyl]methanol
CID 106529884
3-(azocan-1-yl)-5-fluorobenzonitrile
CID 102815222
1-(3,4,5-trifluorophenyl)pyrrolidine
CID 67937065
2-chloro-N-(3-fluoro-5-pyrrolidin-1-ylphenyl)acetamide
CID 138042070
3-fluoro-5-pyrrolidin-1-ylbenzoyl chloride
CID 87841147

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)-5-fluorophenyl]azocane?
The IUPAC name of 1-[3-(chloromethyl)-5-fluorophenyl]azocane (CID 106530289) is 1-[3-(chloromethyl)-5-fluorophenyl]azocane.
What is the SMILES notation for 1-[3-(chloromethyl)-5-fluorophenyl]azocane?
The canonical SMILES for 1-[3-(chloromethyl)-5-fluorophenyl]azocane is Fc1cc(CCl)cc(N2CCCCCCC2)c1.
What is the InChIKey of 1-[3-(chloromethyl)-5-fluorophenyl]azocane?
The InChIKey is GGAVKDQBYUMKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN/c15-11-12-8-13(16)10-14(9-12)17-6-4-2-1-3-5-7-17/h8-10H,1-7,11H2.
What are the key properties of 1-[3-(chloromethyl)-5-fluorophenyl]azocane?
1-[3-(chloromethyl)-5-fluorophenyl]azocane has a molecular weight of 255.76 g/mol, XLogP of 4.34, 2 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]azocane is sourced from PubChem (CID 106530289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).