3-ethyl-3-fluoro-2-methyloct-4-yne

C11H19F — CID 162524682

IUPAC3-ethyl-3-fluoro-2-methyloct-4-yne
SMILESCCCC#CC(F)(CC)C(C)C
InChIInChI=1S/C11H19F/c1-5-7-8-9-11(12,6-2)10(3)4/h10H,5-7H2,1-4H3
InChIKeyDPMDIFWZSGXEQP-UHFFFAOYSA-N
MW170.27 g/mol
LogP3.56
Rot. Bonds3

About 3-ethyl-3-fluoro-2-methyloct-4-yne

3-ethyl-3-fluoro-2-methyloct-4-yne (PubChem CID 162524682) has the molecular formula C11H19F and a molecular weight of 170.27 g/mol. Its IUPAC name is 3-ethyl-3-fluoro-2-methyloct-4-yne.

Molecular Properties

Compound Name3-ethyl-3-fluoro-2-methyloct-4-yne
PubChem CID162524682
Molecular FormulaC11H19F
Molecular Weight170.27 g/mol
Exact Mass170.15
IUPAC Name3-ethyl-3-fluoro-2-methyloct-4-yne
SMILESCCCC#CC(F)(CC)C(C)C
InChIInChI=1S/C11H19F/c1-5-7-8-9-11(12,6-2)10(3)4/h10H,5-7H2,1-4H3
InChIKeyDPMDIFWZSGXEQP-UHFFFAOYSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.27
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-fluoro-2-methyloct-4-yne?
The IUPAC name of 3-ethyl-3-fluoro-2-methyloct-4-yne (CID 162524682) is 3-ethyl-3-fluoro-2-methyloct-4-yne.
What is the SMILES notation for 3-ethyl-3-fluoro-2-methyloct-4-yne?
The canonical SMILES for 3-ethyl-3-fluoro-2-methyloct-4-yne is CCCC#CC(F)(CC)C(C)C.
What is the InChIKey of 3-ethyl-3-fluoro-2-methyloct-4-yne?
The InChIKey is DPMDIFWZSGXEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F/c1-5-7-8-9-11(12,6-2)10(3)4/h10H,5-7H2,1-4H3.
What are the key properties of 3-ethyl-3-fluoro-2-methyloct-4-yne?
3-ethyl-3-fluoro-2-methyloct-4-yne has a molecular weight of 170.27 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-fluoro-2-methyloct-4-yne is sourced from PubChem (CID 162524682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).