(4R)-4-chloro-1-(chloromethyl)-5-methylideneazocane

C9H15Cl2N — CID 163193640

IUPAC(4R)-4-chloro-1-(chloromethyl)-5-methylideneazocane
SMILESC=C1CCCN(CCl)CC[C@H]1Cl
InChIInChI=1S/C9H15Cl2N/c1-8-3-2-5-12(7-10)6-4-9(8)11/h9H,1-7H2/t9-/m1/s1
InChIKeySCFCGQKVNYYQAJ-SECBINFHSA-N
MW208.13 g/mol
LogP2.83
Rot. Bonds1

About (4R)-4-chloro-1-(chloromethyl)-5-methylideneazocane

(4R)-4-chloro-1-(chloromethyl)-5-methylideneazocane (PubChem CID 163193640) has the molecular formula C9H15Cl2N and a molecular weight of 208.13 g/mol. Its IUPAC name is (4R)-4-chloro-1-(chloromethyl)-5-methylideneazocane.

Molecular Properties

Compound Name(4R)-4-chloro-1-(chloromethyl)-5-methylideneazocane
PubChem CID163193640
Molecular FormulaC9H15Cl2N
Molecular Weight208.13 g/mol
Exact Mass207.06
IUPAC Name(4R)-4-chloro-1-(chloromethyl)-5-methylideneazocane
SMILESC=C1CCCN(CCl)CC[C@H]1Cl
InChIInChI=1S/C9H15Cl2N/c1-8-3-2-5-12(7-10)6-4-9(8)11/h9H,1-7H2/t9-/m1/s1
InChIKeySCFCGQKVNYYQAJ-SECBINFHSA-N
XLogP2.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.13
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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ethane;1-methylidene-2-propan-2-ylcyclopentane
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1-butan-2-yl-2-methylidenecyclohexane
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1-chloro-3-methylidenecyclohexane
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Frequently Asked Questions

What is the IUPAC name of (4R)-4-chloro-1-(chloromethyl)-5-methylideneazocane?
The IUPAC name of (4R)-4-chloro-1-(chloromethyl)-5-methylideneazocane (CID 163193640) is (4R)-4-chloro-1-(chloromethyl)-5-methylideneazocane.
What is the SMILES notation for (4R)-4-chloro-1-(chloromethyl)-5-methylideneazocane?
The canonical SMILES for (4R)-4-chloro-1-(chloromethyl)-5-methylideneazocane is C=C1CCCN(CCl)CC[C@H]1Cl.
What is the InChIKey of (4R)-4-chloro-1-(chloromethyl)-5-methylideneazocane?
The InChIKey is SCFCGQKVNYYQAJ-SECBINFHSA-N. The full InChI is InChI=1S/C9H15Cl2N/c1-8-3-2-5-12(7-10)6-4-9(8)11/h9H,1-7H2/t9-/m1/s1.
What are the key properties of (4R)-4-chloro-1-(chloromethyl)-5-methylideneazocane?
(4R)-4-chloro-1-(chloromethyl)-5-methylideneazocane has a molecular weight of 208.13 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-chloro-1-(chloromethyl)-5-methylideneazocane is sourced from PubChem (CID 163193640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).