1,3-bis(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-ol

C11H10F14O3 — CID 98454538

IUPAC1,3-bis(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-ol
SMILESOC(COCC(F)(F)C(F)(F)C(F)(F)F)COCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H10F14O3/c12-6(13,8(16,17)10(20,21)22)3-27-1-5(26)2-28-4-7(14,15)9(18,19)11(23,24)25/h5,26H,1-4H2
InChIKeyVLFHADDJTCJDHD-UHFFFAOYSA-N
MW456.17 g/mol
LogP4.05
Rot. Bonds10

About 1,3-bis(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-ol

1,3-bis(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-ol (PubChem CID 98454538) has the molecular formula C11H10F14O3 and a molecular weight of 456.17 g/mol. Its IUPAC name is 1,3-bis(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-ol.

Molecular Properties

Compound Name1,3-bis(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-ol
PubChem CID98454538
Molecular FormulaC11H10F14O3
Molecular Weight456.17 g/mol
Exact Mass456.04
IUPAC Name1,3-bis(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-ol
SMILESOC(COCC(F)(F)C(F)(F)C(F)(F)F)COCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H10F14O3/c12-6(13,8(16,17)10(20,21)22)3-27-1-5(26)2-28-4-7(14,15)9(18,19)11(23,24)25/h5,26H,1-4H2
InChIKeyVLFHADDJTCJDHD-UHFFFAOYSA-N
XLogP4.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.17
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-ol?
The IUPAC name of 1,3-bis(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-ol (CID 98454538) is 1,3-bis(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-ol.
What is the SMILES notation for 1,3-bis(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-ol?
The canonical SMILES for 1,3-bis(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-ol is OC(COCC(F)(F)C(F)(F)C(F)(F)F)COCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,3-bis(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-ol?
The InChIKey is VLFHADDJTCJDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F14O3/c12-6(13,8(16,17)10(20,21)22)3-27-1-5(26)2-28-4-7(14,15)9(18,19)11(23,24)25/h5,26H,1-4H2.
What are the key properties of 1,3-bis(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-ol?
1,3-bis(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-ol has a molecular weight of 456.17 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-ol is sourced from PubChem (CID 98454538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).