(3E,7E,11Z)-3,7-difluoro-13-methyl-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile

C20H19F2N — CID 138510814

IUPAC(3E,7E,11Z)-3,7-difluoro-13-methyl-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile
SMILESC=C(C)/C=C\C(=C)C(=C)/C=C(/F)C(=C)C(=C)/C=C(/F)C(=C)C#N
InChIInChI=1S/C20H19F2N/c1-13(2)8-9-14(3)15(4)10-20(22)18(7)16(5)11-19(21)17(6)12-23/h8-11H,1,3-7H2,2H3/b9-8-,19-11+,20-10+
InChIKeyUYHLPFHLUFXSKU-YVINZCOASA-N
MW311.38 g/mol
LogP6.13
Rot. Bonds8

About (3E,7E,11Z)-3,7-difluoro-13-methyl-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile

(3E,7E,11Z)-3,7-difluoro-13-methyl-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile (PubChem CID 138510814) has the molecular formula C20H19F2N and a molecular weight of 311.38 g/mol. Its IUPAC name is (3E,7E,11Z)-3,7-difluoro-13-methyl-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile.

Molecular Properties

Compound Name(3E,7E,11Z)-3,7-difluoro-13-methyl-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile
PubChem CID138510814
Molecular FormulaC20H19F2N
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(3E,7E,11Z)-3,7-difluoro-13-methyl-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile
SMILESC=C(C)/C=C\C(=C)C(=C)/C=C(/F)C(=C)C(=C)/C=C(/F)C(=C)C#N
InChIInChI=1S/C20H19F2N/c1-13(2)8-9-14(3)15(4)10-20(22)18(7)16(5)11-19(21)17(6)12-23/h8-11H,1,3-7H2,2H3/b9-8-,19-11+,20-10+
InChIKeyUYHLPFHLUFXSKU-YVINZCOASA-N
XLogP6.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.38
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,7E,11Z)-3,7-difluoro-13-methyl-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile?
The IUPAC name of (3E,7E,11Z)-3,7-difluoro-13-methyl-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile (CID 138510814) is (3E,7E,11Z)-3,7-difluoro-13-methyl-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile.
What is the SMILES notation for (3E,7E,11Z)-3,7-difluoro-13-methyl-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile?
The canonical SMILES for (3E,7E,11Z)-3,7-difluoro-13-methyl-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile is C=C(C)/C=C\C(=C)C(=C)/C=C(/F)C(=C)C(=C)/C=C(/F)C(=C)C#N.
What is the InChIKey of (3E,7E,11Z)-3,7-difluoro-13-methyl-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile?
The InChIKey is UYHLPFHLUFXSKU-YVINZCOASA-N. The full InChI is InChI=1S/C20H19F2N/c1-13(2)8-9-14(3)15(4)10-20(22)18(7)16(5)11-19(21)17(6)12-23/h8-11H,1,3-7H2,2H3/b9-8-,19-11+,20-10+.
What are the key properties of (3E,7E,11Z)-3,7-difluoro-13-methyl-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile?
(3E,7E,11Z)-3,7-difluoro-13-methyl-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile has a molecular weight of 311.38 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E,11Z)-3,7-difluoro-13-methyl-2,5,6,9,10-pentamethylidenetetradeca-3,7,11,13-tetraenenitrile is sourced from PubChem (CID 138510814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).