1,1-dichloro-1,3,3-trifluorobutane

C4H5Cl2F3 — CID 22027030

IUPAC1,1-dichloro-1,3,3-trifluorobutane
SMILESCC(F)(F)CC(F)(Cl)Cl
InChIInChI=1S/C4H5Cl2F3/c1-3(7,8)2-4(5,6)9/h2H2,1H3
InChIKeyMRKAIYYTIQVWCK-UHFFFAOYSA-N
MW180.98 g/mol
LogP3.13
Rot. Bonds2

About 1,1-dichloro-1,3,3-trifluorobutane

1,1-dichloro-1,3,3-trifluorobutane (PubChem CID 22027030) has the molecular formula C4H5Cl2F3 and a molecular weight of 180.98 g/mol. Its IUPAC name is 1,1-dichloro-1,3,3-trifluorobutane.

Molecular Properties

Compound Name1,1-dichloro-1,3,3-trifluorobutane
PubChem CID22027030
Molecular FormulaC4H5Cl2F3
Molecular Weight180.98 g/mol
Exact Mass179.97
IUPAC Name1,1-dichloro-1,3,3-trifluorobutane
SMILESCC(F)(F)CC(F)(Cl)Cl
InChIInChI=1S/C4H5Cl2F3/c1-3(7,8)2-4(5,6)9/h2H2,1H3
InChIKeyMRKAIYYTIQVWCK-UHFFFAOYSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.98
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-1,3,3-trifluorobutane?
The IUPAC name of 1,1-dichloro-1,3,3-trifluorobutane (CID 22027030) is 1,1-dichloro-1,3,3-trifluorobutane.
What is the SMILES notation for 1,1-dichloro-1,3,3-trifluorobutane?
The canonical SMILES for 1,1-dichloro-1,3,3-trifluorobutane is CC(F)(F)CC(F)(Cl)Cl.
What is the InChIKey of 1,1-dichloro-1,3,3-trifluorobutane?
The InChIKey is MRKAIYYTIQVWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl2F3/c1-3(7,8)2-4(5,6)9/h2H2,1H3.
What are the key properties of 1,1-dichloro-1,3,3-trifluorobutane?
1,1-dichloro-1,3,3-trifluorobutane has a molecular weight of 180.98 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloro-1,3,3-trifluorobutane is sourced from PubChem (CID 22027030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).