1,1-dichloro-1-(1-chloro-3,3,3-trifluoropropoxy)-3,3,3-trifluoropropane

C6H5Cl3F6O — CID 142602918

IUPAC1,1-dichloro-1-(1-chloro-3,3,3-trifluoropropoxy)-3,3,3-trifluoropropane
SMILESFC(F)(F)CC(Cl)OC(Cl)(Cl)CC(F)(F)F
InChIInChI=1S/C6H5Cl3F6O/c7-3(1-5(10,11)12)16-4(8,9)2-6(13,14)15/h3H,1-2H2
InChIKeyWKOYQNQJICDBJG-UHFFFAOYSA-N
MW313.45 g/mol
LogP4.60
Rot. Bonds4

About 1,1-dichloro-1-(1-chloro-3,3,3-trifluoropropoxy)-3,3,3-trifluoropropane

1,1-dichloro-1-(1-chloro-3,3,3-trifluoropropoxy)-3,3,3-trifluoropropane (PubChem CID 142602918) has the molecular formula C6H5Cl3F6O and a molecular weight of 313.45 g/mol. Its IUPAC name is 1,1-dichloro-1-(1-chloro-3,3,3-trifluoropropoxy)-3,3,3-trifluoropropane.

Molecular Properties

Compound Name1,1-dichloro-1-(1-chloro-3,3,3-trifluoropropoxy)-3,3,3-trifluoropropane
PubChem CID142602918
Molecular FormulaC6H5Cl3F6O
Molecular Weight313.45 g/mol
Exact Mass311.93
IUPAC Name1,1-dichloro-1-(1-chloro-3,3,3-trifluoropropoxy)-3,3,3-trifluoropropane
SMILESFC(F)(F)CC(Cl)OC(Cl)(Cl)CC(F)(F)F
InChIInChI=1S/C6H5Cl3F6O/c7-3(1-5(10,11)12)16-4(8,9)2-6(13,14)15/h3H,1-2H2
InChIKeyWKOYQNQJICDBJG-UHFFFAOYSA-N
XLogP4.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dichloro-1-(1-chloro-3,3,3-trifluoropropoxy)-3,3,3-trifluoropropane?
The IUPAC name of 1,1-dichloro-1-(1-chloro-3,3,3-trifluoropropoxy)-3,3,3-trifluoropropane (CID 142602918) is 1,1-dichloro-1-(1-chloro-3,3,3-trifluoropropoxy)-3,3,3-trifluoropropane.
What is the SMILES notation for 1,1-dichloro-1-(1-chloro-3,3,3-trifluoropropoxy)-3,3,3-trifluoropropane?
The canonical SMILES for 1,1-dichloro-1-(1-chloro-3,3,3-trifluoropropoxy)-3,3,3-trifluoropropane is FC(F)(F)CC(Cl)OC(Cl)(Cl)CC(F)(F)F.
What is the InChIKey of 1,1-dichloro-1-(1-chloro-3,3,3-trifluoropropoxy)-3,3,3-trifluoropropane?
The InChIKey is WKOYQNQJICDBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl3F6O/c7-3(1-5(10,11)12)16-4(8,9)2-6(13,14)15/h3H,1-2H2.
What are the key properties of 1,1-dichloro-1-(1-chloro-3,3,3-trifluoropropoxy)-3,3,3-trifluoropropane?
1,1-dichloro-1-(1-chloro-3,3,3-trifluoropropoxy)-3,3,3-trifluoropropane has a molecular weight of 313.45 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloro-1-(1-chloro-3,3,3-trifluoropropoxy)-3,3,3-trifluoropropane is sourced from PubChem (CID 142602918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).