2,2-difluoro-3-methyl-1-(2-prop-2-ynoxyethoxy)butane

C10H16F2O2 — CID 154587164

IUPAC2,2-difluoro-3-methyl-1-(2-prop-2-ynoxyethoxy)butane
SMILESC#CCOCCOCC(F)(F)C(C)C
InChIInChI=1S/C10H16F2O2/c1-4-5-13-6-7-14-8-10(11,12)9(2)3/h1,9H,5-8H2,2-3H3
InChIKeyDXJWMKYGKZQJED-UHFFFAOYSA-N
MW206.23 g/mol
LogP1.94
Rot. Bonds7

About 2,2-difluoro-3-methyl-1-(2-prop-2-ynoxyethoxy)butane

2,2-difluoro-3-methyl-1-(2-prop-2-ynoxyethoxy)butane (PubChem CID 154587164) has the molecular formula C10H16F2O2 and a molecular weight of 206.23 g/mol. Its IUPAC name is 2,2-difluoro-3-methyl-1-(2-prop-2-ynoxyethoxy)butane.

Molecular Properties

Compound Name2,2-difluoro-3-methyl-1-(2-prop-2-ynoxyethoxy)butane
PubChem CID154587164
Molecular FormulaC10H16F2O2
Molecular Weight206.23 g/mol
Exact Mass206.11
IUPAC Name2,2-difluoro-3-methyl-1-(2-prop-2-ynoxyethoxy)butane
SMILESC#CCOCCOCC(F)(F)C(C)C
InChIInChI=1S/C10H16F2O2/c1-4-5-13-6-7-14-8-10(11,12)9(2)3/h1,9H,5-8H2,2-3H3
InChIKeyDXJWMKYGKZQJED-UHFFFAOYSA-N
XLogP1.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-3-methyl-1-(2-prop-2-ynoxyethoxy)butane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-methyl-1-(2-prop-2-ynoxyethoxy)butane?
The IUPAC name of 2,2-difluoro-3-methyl-1-(2-prop-2-ynoxyethoxy)butane (CID 154587164) is 2,2-difluoro-3-methyl-1-(2-prop-2-ynoxyethoxy)butane.
What is the SMILES notation for 2,2-difluoro-3-methyl-1-(2-prop-2-ynoxyethoxy)butane?
The canonical SMILES for 2,2-difluoro-3-methyl-1-(2-prop-2-ynoxyethoxy)butane is C#CCOCCOCC(F)(F)C(C)C.
What is the InChIKey of 2,2-difluoro-3-methyl-1-(2-prop-2-ynoxyethoxy)butane?
The InChIKey is DXJWMKYGKZQJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O2/c1-4-5-13-6-7-14-8-10(11,12)9(2)3/h1,9H,5-8H2,2-3H3.
What are the key properties of 2,2-difluoro-3-methyl-1-(2-prop-2-ynoxyethoxy)butane?
2,2-difluoro-3-methyl-1-(2-prop-2-ynoxyethoxy)butane has a molecular weight of 206.23 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-methyl-1-(2-prop-2-ynoxyethoxy)butane is sourced from PubChem (CID 154587164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).