(Z)-3-butyl-6,7-difluoro-3-methyl-5-methylideneoct-6-enenitrile

C14H21F2N — CID 166907391

IUPAC(Z)-3-butyl-6,7-difluoro-3-methyl-5-methylideneoct-6-enenitrile
SMILESC=C(CC(C)(CC#N)CCCC)/C(F)=C(\C)F
InChIInChI=1S/C14H21F2N/c1-5-6-7-14(4,8-9-17)10-11(2)13(16)12(3)15/h2,5-8,10H2,1,3-4H3/b13-12-
InChIKeyYUZLHYWJKQXRGV-SEYXRHQNSA-N
MW241.32 g/mol
LogP5.21
Rot. Bonds7

About (Z)-3-butyl-6,7-difluoro-3-methyl-5-methylideneoct-6-enenitrile

(Z)-3-butyl-6,7-difluoro-3-methyl-5-methylideneoct-6-enenitrile (PubChem CID 166907391) has the molecular formula C14H21F2N and a molecular weight of 241.32 g/mol. Its IUPAC name is (Z)-3-butyl-6,7-difluoro-3-methyl-5-methylideneoct-6-enenitrile.

Molecular Properties

Compound Name(Z)-3-butyl-6,7-difluoro-3-methyl-5-methylideneoct-6-enenitrile
PubChem CID166907391
Molecular FormulaC14H21F2N
Molecular Weight241.32 g/mol
Exact Mass241.16
IUPAC Name(Z)-3-butyl-6,7-difluoro-3-methyl-5-methylideneoct-6-enenitrile
SMILESC=C(CC(C)(CC#N)CCCC)/C(F)=C(\C)F
InChIInChI=1S/C14H21F2N/c1-5-6-7-14(4,8-9-17)10-11(2)13(16)12(3)15/h2,5-8,10H2,1,3-4H3/b13-12-
InChIKeyYUZLHYWJKQXRGV-SEYXRHQNSA-N
XLogP5.21
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500241.32
LogP ≤ 55.21
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 (Z)-3-butyl-6,7-difluoro-3-methyl-5-methylideneoct-6-enenitrile?
The IUPAC name of (Z)-3-butyl-6,7-difluoro-3-methyl-5-methylideneoct-6-enenitrile (CID 166907391) is (Z)-3-butyl-6,7-difluoro-3-methyl-5-methylideneoct-6-enenitrile.
What is the SMILES notation for (Z)-3-butyl-6,7-difluoro-3-methyl-5-methylideneoct-6-enenitrile?
The canonical SMILES for (Z)-3-butyl-6,7-difluoro-3-methyl-5-methylideneoct-6-enenitrile is C=C(CC(C)(CC#N)CCCC)/C(F)=C(\C)F.
What is the InChIKey of (Z)-3-butyl-6,7-difluoro-3-methyl-5-methylideneoct-6-enenitrile?
The InChIKey is YUZLHYWJKQXRGV-SEYXRHQNSA-N. The full InChI is InChI=1S/C14H21F2N/c1-5-6-7-14(4,8-9-17)10-11(2)13(16)12(3)15/h2,5-8,10H2,1,3-4H3/b13-12-.
What are the key properties of (Z)-3-butyl-6,7-difluoro-3-methyl-5-methylideneoct-6-enenitrile?
(Z)-3-butyl-6,7-difluoro-3-methyl-5-methylideneoct-6-enenitrile has a molecular weight of 241.32 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-butyl-6,7-difluoro-3-methyl-5-methylideneoct-6-enenitrile is sourced from PubChem (CID 166907391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).