bis(1-fluoro-3-(3-fluoropropoxy)propane);hydrate

C12H26F4O3 — CID 174856263

IUPACbis(1-fluoro-3-(3-fluoropropoxy)propane);hydrate
SMILESFCCCOCCCF.FCCCOCCCF.O
InChIInChI=1S/2C6H12F2O.H2O/c2*7-3-1-5-9-6-2-4-8;/h2*1-6H2;1H2
InChIKeyTXSCIQCXQGCPQA-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.62
Rot. Bonds12

About bis(1-fluoro-3-(3-fluoropropoxy)propane);hydrate

bis(1-fluoro-3-(3-fluoropropoxy)propane);hydrate (PubChem CID 174856263) has the molecular formula C12H26F4O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is bis(1-fluoro-3-(3-fluoropropoxy)propane);hydrate.

Molecular Properties

Compound Namebis(1-fluoro-3-(3-fluoropropoxy)propane);hydrate
PubChem CID174856263
Molecular FormulaC12H26F4O3
Molecular Weight294.33 g/mol
Exact Mass294.18
IUPAC Namebis(1-fluoro-3-(3-fluoropropoxy)propane);hydrate
SMILESFCCCOCCCF.FCCCOCCCF.O
InChIInChI=1S/2C6H12F2O.H2O/c2*7-3-1-5-9-6-2-4-8;/h2*1-6H2;1H2
InChIKeyTXSCIQCXQGCPQA-UHFFFAOYSA-N
XLogP2.62
TPSA49.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-ethoxy-14-(8-fluorooctoxy)tetradecane
CID 139714700
ethane;1-fluoro-15-pentoxypentadecane
CID 145255757
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[2-(3-fluoropropoxymethyl)cyclohexyl]methanamine
CID 81113388
1-fluoro-3-phosphorosooxypropane
CID 87650992
3-[3-[2-(3-aminopropoxy)ethoxy]propoxy]propan-1-amine
CID 118897120
2-(2-fluoroethoxy)ethanol
CID 9763
4-[2-(4-aminobutoxy)ethoxy]butan-1-amine
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3-(3-aminopropoxy)propan-1-amine;ethane
CID 23031033

Frequently Asked Questions

What is the IUPAC name of bis(1-fluoro-3-(3-fluoropropoxy)propane);hydrate?
The IUPAC name of bis(1-fluoro-3-(3-fluoropropoxy)propane);hydrate (CID 174856263) is bis(1-fluoro-3-(3-fluoropropoxy)propane);hydrate.
What is the SMILES notation for bis(1-fluoro-3-(3-fluoropropoxy)propane);hydrate?
The canonical SMILES for bis(1-fluoro-3-(3-fluoropropoxy)propane);hydrate is FCCCOCCCF.FCCCOCCCF.O.
What is the InChIKey of bis(1-fluoro-3-(3-fluoropropoxy)propane);hydrate?
The InChIKey is TXSCIQCXQGCPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H12F2O.H2O/c2*7-3-1-5-9-6-2-4-8;/h2*1-6H2;1H2.
What are the key properties of bis(1-fluoro-3-(3-fluoropropoxy)propane);hydrate?
bis(1-fluoro-3-(3-fluoropropoxy)propane);hydrate has a molecular weight of 294.33 g/mol, XLogP of 2.62, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-fluoro-3-(3-fluoropropoxy)propane);hydrate is sourced from PubChem (CID 174856263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).