2-[(2Z,4Z)-3-fluorohexa-2,4-dien-2-yl]-3,8-dimethylideneazecine

C17H18FN — CID 130341015

IUPAC2-[(2Z,4Z)-3-fluorohexa-2,4-dien-2-yl]-3,8-dimethylideneazecine
SMILESC=c1ccccc(=C)c(/C(C)=C(F)/C=C\C)ncc1
InChIInChI=1S/C17H18FN/c1-5-8-16(18)15(4)17-14(3)10-7-6-9-13(2)11-12-19-17/h5-12H,2-3H2,1,4H3/b8-5-,9-6-,10-7+,12-11+,16-15-,19-17+
InChIKeyCWIURGORXKFGAO-YLHYETJBSA-N
MW255.34 g/mol
LogP3.30
Rot. Bonds2

About 2-[(2Z,4Z)-3-fluorohexa-2,4-dien-2-yl]-3,8-dimethylideneazecine

2-[(2Z,4Z)-3-fluorohexa-2,4-dien-2-yl]-3,8-dimethylideneazecine (PubChem CID 130341015) has the molecular formula C17H18FN and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-[(2Z,4Z)-3-fluorohexa-2,4-dien-2-yl]-3,8-dimethylideneazecine.

Molecular Properties

Compound Name2-[(2Z,4Z)-3-fluorohexa-2,4-dien-2-yl]-3,8-dimethylideneazecine
PubChem CID130341015
Molecular FormulaC17H18FN
Molecular Weight255.34 g/mol
Exact Mass255.14
IUPAC Name2-[(2Z,4Z)-3-fluorohexa-2,4-dien-2-yl]-3,8-dimethylideneazecine
SMILESC=c1ccccc(=C)c(/C(C)=C(F)/C=C\C)ncc1
InChIInChI=1S/C17H18FN/c1-5-8-16(18)15(4)17-14(3)10-7-6-9-13(2)11-12-19-17/h5-12H,2-3H2,1,4H3/b8-5-,9-6-,10-7+,12-11+,16-15-,19-17+
InChIKeyCWIURGORXKFGAO-YLHYETJBSA-N
XLogP3.30
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,4Z)-3-fluorohexa-2,4-dien-2-yl]-3,8-dimethylideneazecine?
The IUPAC name of 2-[(2Z,4Z)-3-fluorohexa-2,4-dien-2-yl]-3,8-dimethylideneazecine (CID 130341015) is 2-[(2Z,4Z)-3-fluorohexa-2,4-dien-2-yl]-3,8-dimethylideneazecine.
What is the SMILES notation for 2-[(2Z,4Z)-3-fluorohexa-2,4-dien-2-yl]-3,8-dimethylideneazecine?
The canonical SMILES for 2-[(2Z,4Z)-3-fluorohexa-2,4-dien-2-yl]-3,8-dimethylideneazecine is C=c1ccccc(=C)c(/C(C)=C(F)/C=C\C)ncc1.
What is the InChIKey of 2-[(2Z,4Z)-3-fluorohexa-2,4-dien-2-yl]-3,8-dimethylideneazecine?
The InChIKey is CWIURGORXKFGAO-YLHYETJBSA-N. The full InChI is InChI=1S/C17H18FN/c1-5-8-16(18)15(4)17-14(3)10-7-6-9-13(2)11-12-19-17/h5-12H,2-3H2,1,4H3/b8-5-,9-6-,10-7+,12-11+,16-15-,19-17+.
What are the key properties of 2-[(2Z,4Z)-3-fluorohexa-2,4-dien-2-yl]-3,8-dimethylideneazecine?
2-[(2Z,4Z)-3-fluorohexa-2,4-dien-2-yl]-3,8-dimethylideneazecine has a molecular weight of 255.34 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,4Z)-3-fluorohexa-2,4-dien-2-yl]-3,8-dimethylideneazecine is sourced from PubChem (CID 130341015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).