(1Z,5Z)-7-(chloromethyl)-2-fluorobicyclo[4.3.3]dodeca-1,5-diene

C13H18ClF — CID 174112004

IUPAC(1Z,5Z)-7-(chloromethyl)-2-fluorobicyclo[4.3.3]dodeca-1,5-diene
SMILESF/C1=C2\CCC/C(=C/CC1)C(CCl)CC2
InChIInChI=1S/C13H18ClF/c14-9-12-8-7-11-5-1-3-10(12)4-2-6-13(11)15/h4,12H,1-3,5-9H2/b10-4+,13-11-
InChIKeyMSBTUWWXPYEGMU-NSFUCJGNSA-N
MW228.74 g/mol
LogP4.75
Rot. Bonds1

About (1Z,5Z)-7-(chloromethyl)-2-fluorobicyclo[4.3.3]dodeca-1,5-diene

(1Z,5Z)-7-(chloromethyl)-2-fluorobicyclo[4.3.3]dodeca-1,5-diene (PubChem CID 174112004) has the molecular formula C13H18ClF and a molecular weight of 228.74 g/mol. Its IUPAC name is (1Z,5Z)-7-(chloromethyl)-2-fluorobicyclo[4.3.3]dodeca-1,5-diene.

Molecular Properties

Compound Name(1Z,5Z)-7-(chloromethyl)-2-fluorobicyclo[4.3.3]dodeca-1,5-diene
PubChem CID174112004
Molecular FormulaC13H18ClF
Molecular Weight228.74 g/mol
Exact Mass228.11
IUPAC Name(1Z,5Z)-7-(chloromethyl)-2-fluorobicyclo[4.3.3]dodeca-1,5-diene
SMILESF/C1=C2\CCC/C(=C/CC1)C(CCl)CC2
InChIInChI=1S/C13H18ClF/c14-9-12-8-7-11-5-1-3-10(12)4-2-6-13(11)15/h4,12H,1-3,5-9H2/b10-4+,13-11-
InChIKeyMSBTUWWXPYEGMU-NSFUCJGNSA-N
XLogP4.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.74
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,5Z)-7-(chloromethyl)-2-fluorobicyclo[4.3.3]dodeca-1,5-diene?
The IUPAC name of (1Z,5Z)-7-(chloromethyl)-2-fluorobicyclo[4.3.3]dodeca-1,5-diene (CID 174112004) is (1Z,5Z)-7-(chloromethyl)-2-fluorobicyclo[4.3.3]dodeca-1,5-diene.
What is the SMILES notation for (1Z,5Z)-7-(chloromethyl)-2-fluorobicyclo[4.3.3]dodeca-1,5-diene?
The canonical SMILES for (1Z,5Z)-7-(chloromethyl)-2-fluorobicyclo[4.3.3]dodeca-1,5-diene is F/C1=C2\CCC/C(=C/CC1)C(CCl)CC2.
What is the InChIKey of (1Z,5Z)-7-(chloromethyl)-2-fluorobicyclo[4.3.3]dodeca-1,5-diene?
The InChIKey is MSBTUWWXPYEGMU-NSFUCJGNSA-N. The full InChI is InChI=1S/C13H18ClF/c14-9-12-8-7-11-5-1-3-10(12)4-2-6-13(11)15/h4,12H,1-3,5-9H2/b10-4+,13-11-.
What are the key properties of (1Z,5Z)-7-(chloromethyl)-2-fluorobicyclo[4.3.3]dodeca-1,5-diene?
(1Z,5Z)-7-(chloromethyl)-2-fluorobicyclo[4.3.3]dodeca-1,5-diene has a molecular weight of 228.74 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,5Z)-7-(chloromethyl)-2-fluorobicyclo[4.3.3]dodeca-1,5-diene is sourced from PubChem (CID 174112004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).