1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane

C13H18ClFN2 — CID 95049087

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane
SMILESFc1cccc(Cl)c1CN1CCCNCCC1
InChIInChI=1S/C13H18ClFN2/c14-12-4-1-5-13(15)11(12)10-17-8-2-6-16-7-3-9-17/h1,4-5,16H,2-3,6-10H2
InChIKeyDQNDAZUSEHQQOE-UHFFFAOYSA-N
MW256.75 g/mol
LogP2.66
Rot. Bonds2

About 1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane

1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane (PubChem CID 95049087) has the molecular formula C13H18ClFN2 and a molecular weight of 256.75 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane
PubChem CID95049087
Molecular FormulaC13H18ClFN2
Molecular Weight256.75 g/mol
Exact Mass256.11
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane
SMILESFc1cccc(Cl)c1CN1CCCNCCC1
InChIInChI=1S/C13H18ClFN2/c14-12-4-1-5-13(15)11(12)10-17-8-2-6-16-7-3-9-17/h1,4-5,16H,2-3,6-10H2
InChIKeyDQNDAZUSEHQQOE-UHFFFAOYSA-N
XLogP2.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(2-chloro-6-fluorophenyl)propyl]-1,4-diazepane
CID 95474151
1-(2-chloroethyl)-4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane
CID 63387643
1-[(2,6-dichlorophenyl)methyl]piperazine
CID 770796
1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane
CID 64871121
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 47035132
1-[(2,6-dichlorophenyl)methyl]azepane
CID 22198064
1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1,4-diazepane
CID 64870681
1-[(2-bromo-6-fluorophenyl)methyl]pyrrolidine
CID 70699630
1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-ol
CID 24905047
1-butyl-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 71174684
1-[(2-chloro-6-fluorophenyl)methyl]-4-[(3-chloro-4-fluorophenyl)methyl]piperazine
CID 22195379
1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 8747347

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane (CID 95049087) is 1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane is Fc1cccc(Cl)c1CN1CCCNCCC1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane?
The InChIKey is DQNDAZUSEHQQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2/c14-12-4-1-5-13(15)11(12)10-17-8-2-6-16-7-3-9-17/h1,4-5,16H,2-3,6-10H2.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane?
1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane has a molecular weight of 256.75 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-1,5-diazocane is sourced from PubChem (CID 95049087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).