3-[difluoro(3-fluoropropoxy)methyl]-3-methoxyheptane

C12H23F3O2 — CID 122661125

IUPAC3-[difluoro(3-fluoropropoxy)methyl]-3-methoxyheptane
SMILESCCCCC(CC)(OC)C(F)(F)OCCCF
InChIInChI=1S/C12H23F3O2/c1-4-6-8-11(5-2,16-3)12(14,15)17-10-7-9-13/h4-10H2,1-3H3
InChIKeyQSWZSFFGSRIBRQ-UHFFFAOYSA-N
MW256.31 g/mol
LogP3.94
Rot. Bonds10

About 3-[difluoro(3-fluoropropoxy)methyl]-3-methoxyheptane

3-[difluoro(3-fluoropropoxy)methyl]-3-methoxyheptane (PubChem CID 122661125) has the molecular formula C12H23F3O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-[difluoro(3-fluoropropoxy)methyl]-3-methoxyheptane.

Molecular Properties

Compound Name3-[difluoro(3-fluoropropoxy)methyl]-3-methoxyheptane
PubChem CID122661125
Molecular FormulaC12H23F3O2
Molecular Weight256.31 g/mol
Exact Mass256.17
IUPAC Name3-[difluoro(3-fluoropropoxy)methyl]-3-methoxyheptane
SMILESCCCCC(CC)(OC)C(F)(F)OCCCF
InChIInChI=1S/C12H23F3O2/c1-4-6-8-11(5-2,16-3)12(14,15)17-10-7-9-13/h4-10H2,1-3H3
InChIKeyQSWZSFFGSRIBRQ-UHFFFAOYSA-N
XLogP3.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 53.94
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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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro(3-fluoropropoxy)methyl]-3-methoxyheptane?
The IUPAC name of 3-[difluoro(3-fluoropropoxy)methyl]-3-methoxyheptane (CID 122661125) is 3-[difluoro(3-fluoropropoxy)methyl]-3-methoxyheptane.
What is the SMILES notation for 3-[difluoro(3-fluoropropoxy)methyl]-3-methoxyheptane?
The canonical SMILES for 3-[difluoro(3-fluoropropoxy)methyl]-3-methoxyheptane is CCCCC(CC)(OC)C(F)(F)OCCCF.
What is the InChIKey of 3-[difluoro(3-fluoropropoxy)methyl]-3-methoxyheptane?
The InChIKey is QSWZSFFGSRIBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3O2/c1-4-6-8-11(5-2,16-3)12(14,15)17-10-7-9-13/h4-10H2,1-3H3.
What are the key properties of 3-[difluoro(3-fluoropropoxy)methyl]-3-methoxyheptane?
3-[difluoro(3-fluoropropoxy)methyl]-3-methoxyheptane has a molecular weight of 256.31 g/mol, XLogP of 3.94, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro(3-fluoropropoxy)methyl]-3-methoxyheptane is sourced from PubChem (CID 122661125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).