5-[(2E,4E)-6-fluoro-5-(fluoromethyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole

C14H12F2N4 — CID 59904772

IUPAC5-[(2E,4E)-6-fluoro-5-(fluoromethyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole
SMILESC=C=C=C=C=C(F)/C(CF)=C(\C=C\C)c1nnnn1C
InChIInChI=1S/C14H12F2N4/c1-4-6-7-9-13(16)12(10-15)11(8-5-2)14-17-18-19-20(14)3/h5,8H,1,10H2,2-3H3/b8-5+,12-11+
InChIKeyCHRWYOIOXLJTOF-CQYWEGEGSA-N
MW274.27 g/mol
LogP2.61
Rot. Bonds4

About 5-[(2E,4E)-6-fluoro-5-(fluoromethyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole

5-[(2E,4E)-6-fluoro-5-(fluoromethyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole (PubChem CID 59904772) has the molecular formula C14H12F2N4 and a molecular weight of 274.27 g/mol. Its IUPAC name is 5-[(2E,4E)-6-fluoro-5-(fluoromethyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole.

Molecular Properties

Compound Name5-[(2E,4E)-6-fluoro-5-(fluoromethyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole
PubChem CID59904772
Molecular FormulaC14H12F2N4
Molecular Weight274.27 g/mol
Exact Mass274.10
IUPAC Name5-[(2E,4E)-6-fluoro-5-(fluoromethyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole
SMILESC=C=C=C=C=C(F)/C(CF)=C(\C=C\C)c1nnnn1C
InChIInChI=1S/C14H12F2N4/c1-4-6-7-9-13(16)12(10-15)11(8-5-2)14-17-18-19-20(14)3/h5,8H,1,10H2,2-3H3/b8-5+,12-11+
InChIKeyCHRWYOIOXLJTOF-CQYWEGEGSA-N
XLogP2.61
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4E)-6-fluoro-5-(fluoromethyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole?
The IUPAC name of 5-[(2E,4E)-6-fluoro-5-(fluoromethyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole (CID 59904772) is 5-[(2E,4E)-6-fluoro-5-(fluoromethyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole.
What is the SMILES notation for 5-[(2E,4E)-6-fluoro-5-(fluoromethyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole?
The canonical SMILES for 5-[(2E,4E)-6-fluoro-5-(fluoromethyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole is C=C=C=C=C=C(F)/C(CF)=C(\C=C\C)c1nnnn1C.
What is the InChIKey of 5-[(2E,4E)-6-fluoro-5-(fluoromethyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole?
The InChIKey is CHRWYOIOXLJTOF-CQYWEGEGSA-N. The full InChI is InChI=1S/C14H12F2N4/c1-4-6-7-9-13(16)12(10-15)11(8-5-2)14-17-18-19-20(14)3/h5,8H,1,10H2,2-3H3/b8-5+,12-11+.
What are the key properties of 5-[(2E,4E)-6-fluoro-5-(fluoromethyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole?
5-[(2E,4E)-6-fluoro-5-(fluoromethyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole has a molecular weight of 274.27 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4E)-6-fluoro-5-(fluoromethyl)undeca-2,4,6,7,8,9,10-heptaen-4-yl]-1-methyltetrazole is sourced from PubChem (CID 59904772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).