3-[(E,2Z)-5-chloro-2-ethylidene-4-fluoropent-3-enyl]isoquinoline

C16H15ClFN — CID 166687668

IUPAC3-[(E,2Z)-5-chloro-2-ethylidene-4-fluoropent-3-enyl]isoquinoline
SMILESC/C=C(\C=C(\F)CCl)Cc1cc2ccccc2cn1
InChIInChI=1S/C16H15ClFN/c1-2-12(7-15(18)10-17)8-16-9-13-5-3-4-6-14(13)11-19-16/h2-7,9,11H,8,10H2,1H3/b12-2+,15-7+
InChIKeyCXPJCVVTQICAHE-VIKRKKPCSA-N
MW275.75 g/mol
LogP4.82
Rot. Bonds4

About 3-[(E,2Z)-5-chloro-2-ethylidene-4-fluoropent-3-enyl]isoquinoline

3-[(E,2Z)-5-chloro-2-ethylidene-4-fluoropent-3-enyl]isoquinoline (PubChem CID 166687668) has the molecular formula C16H15ClFN and a molecular weight of 275.75 g/mol. Its IUPAC name is 3-[(E,2Z)-5-chloro-2-ethylidene-4-fluoropent-3-enyl]isoquinoline.

Molecular Properties

Compound Name3-[(E,2Z)-5-chloro-2-ethylidene-4-fluoropent-3-enyl]isoquinoline
PubChem CID166687668
Molecular FormulaC16H15ClFN
Molecular Weight275.75 g/mol
Exact Mass275.09
IUPAC Name3-[(E,2Z)-5-chloro-2-ethylidene-4-fluoropent-3-enyl]isoquinoline
SMILESC/C=C(\C=C(\F)CCl)Cc1cc2ccccc2cn1
InChIInChI=1S/C16H15ClFN/c1-2-12(7-15(18)10-17)8-16-9-13-5-3-4-6-14(13)11-19-16/h2-7,9,11H,8,10H2,1H3/b12-2+,15-7+
InChIKeyCXPJCVVTQICAHE-VIKRKKPCSA-N
XLogP4.82
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.75
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(+-)-Dimethindene
CID 21855
Quinoline
CID 7047
Pheniramine
CID 4761
6-Methylquinoline
CID 7059
Isoquinoline
CID 8405
4-Methylquinoline
CID 10285
5-Aminoisoquinoline
CID 70766
2-(3-Phenylpropyl)Pyridine
CID 459494
Lauryl Isoquinolinium Bromide
CID 7132
8-Methylquinoline
CID 11910
3-Methylquinoline
CID 11926
3-Methylisoquinoline
CID 14306

Frequently Asked Questions

What is the IUPAC name of 3-[(E,2Z)-5-chloro-2-ethylidene-4-fluoropent-3-enyl]isoquinoline?
The IUPAC name of 3-[(E,2Z)-5-chloro-2-ethylidene-4-fluoropent-3-enyl]isoquinoline (CID 166687668) is 3-[(E,2Z)-5-chloro-2-ethylidene-4-fluoropent-3-enyl]isoquinoline.
What is the SMILES notation for 3-[(E,2Z)-5-chloro-2-ethylidene-4-fluoropent-3-enyl]isoquinoline?
The canonical SMILES for 3-[(E,2Z)-5-chloro-2-ethylidene-4-fluoropent-3-enyl]isoquinoline is C/C=C(\C=C(\F)CCl)Cc1cc2ccccc2cn1.
What is the InChIKey of 3-[(E,2Z)-5-chloro-2-ethylidene-4-fluoropent-3-enyl]isoquinoline?
The InChIKey is CXPJCVVTQICAHE-VIKRKKPCSA-N. The full InChI is InChI=1S/C16H15ClFN/c1-2-12(7-15(18)10-17)8-16-9-13-5-3-4-6-14(13)11-19-16/h2-7,9,11H,8,10H2,1H3/b12-2+,15-7+.
What are the key properties of 3-[(E,2Z)-5-chloro-2-ethylidene-4-fluoropent-3-enyl]isoquinoline?
3-[(E,2Z)-5-chloro-2-ethylidene-4-fluoropent-3-enyl]isoquinoline has a molecular weight of 275.75 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E,2Z)-5-chloro-2-ethylidene-4-fluoropent-3-enyl]isoquinoline is sourced from PubChem (CID 166687668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).