4-fluoro-3-methyl-2-propan-2-ylhex-5-enenitrile

C10H16FN — CID 123566765

IUPAC4-fluoro-3-methyl-2-propan-2-ylhex-5-enenitrile
SMILESC=CC(F)C(C)C(C#N)C(C)C
InChIInChI=1S/C10H16FN/c1-5-10(11)8(4)9(6-12)7(2)3/h5,7-10H,1H2,2-4H3
InChIKeyCZCKJJMHJOCTBS-UHFFFAOYSA-N
MW169.24 g/mol
LogP2.94
Rot. Bonds4

About 4-fluoro-3-methyl-2-propan-2-ylhex-5-enenitrile

4-fluoro-3-methyl-2-propan-2-ylhex-5-enenitrile (PubChem CID 123566765) has the molecular formula C10H16FN and a molecular weight of 169.24 g/mol. Its IUPAC name is 4-fluoro-3-methyl-2-propan-2-ylhex-5-enenitrile.

Molecular Properties

Compound Name4-fluoro-3-methyl-2-propan-2-ylhex-5-enenitrile
PubChem CID123566765
Molecular FormulaC10H16FN
Molecular Weight169.24 g/mol
Exact Mass169.13
IUPAC Name4-fluoro-3-methyl-2-propan-2-ylhex-5-enenitrile
SMILESC=CC(F)C(C)C(C#N)C(C)C
InChIInChI=1S/C10H16FN/c1-5-10(11)8(4)9(6-12)7(2)3/h5,7-10H,1H2,2-4H3
InChIKeyCZCKJJMHJOCTBS-UHFFFAOYSA-N
XLogP2.94
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.24
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-2-propan-2-ylhex-5-enenitrile?
The IUPAC name of 4-fluoro-3-methyl-2-propan-2-ylhex-5-enenitrile (CID 123566765) is 4-fluoro-3-methyl-2-propan-2-ylhex-5-enenitrile.
What is the SMILES notation for 4-fluoro-3-methyl-2-propan-2-ylhex-5-enenitrile?
The canonical SMILES for 4-fluoro-3-methyl-2-propan-2-ylhex-5-enenitrile is C=CC(F)C(C)C(C#N)C(C)C.
What is the InChIKey of 4-fluoro-3-methyl-2-propan-2-ylhex-5-enenitrile?
The InChIKey is CZCKJJMHJOCTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FN/c1-5-10(11)8(4)9(6-12)7(2)3/h5,7-10H,1H2,2-4H3.
What are the key properties of 4-fluoro-3-methyl-2-propan-2-ylhex-5-enenitrile?
4-fluoro-3-methyl-2-propan-2-ylhex-5-enenitrile has a molecular weight of 169.24 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-2-propan-2-ylhex-5-enenitrile is sourced from PubChem (CID 123566765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).