4-chloro-1,1,1-trifluorobutane

C4H6ClF3 — CID 580950

IUPAC4-chloro-1,1,1-trifluorobutane
SMILESFC(F)(F)CCCCl
InChIInChI=1S/C4H6ClF3/c5-3-1-2-4(6,7)8/h1-3H2
InChIKeyOUFCPOCAIPBDNE-UHFFFAOYSA-N
MW146.54 g/mol
LogP2.57
Rot. Bonds2

About 4-chloro-1,1,1-trifluorobutane

4-chloro-1,1,1-trifluorobutane (PubChem CID 580950) has the molecular formula C4H6ClF3 and a molecular weight of 146.54 g/mol. Its IUPAC name is 4-chloro-1,1,1-trifluorobutane.

Molecular Properties

Compound Name4-chloro-1,1,1-trifluorobutane
PubChem CID580950
Molecular FormulaC4H6ClF3
Molecular Weight146.54 g/mol
Exact Mass146.01
IUPAC Name4-chloro-1,1,1-trifluorobutane
SMILESFC(F)(F)CCCCl
InChIInChI=1S/C4H6ClF3/c5-3-1-2-4(6,7)8/h1-3H2
InChIKeyOUFCPOCAIPBDNE-UHFFFAOYSA-N
XLogP2.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.54
LogP ≤ 52.57
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 4-chloro-1,1,1-trifluorobutane?
The IUPAC name of 4-chloro-1,1,1-trifluorobutane (CID 580950) is 4-chloro-1,1,1-trifluorobutane.
What is the SMILES notation for 4-chloro-1,1,1-trifluorobutane?
The canonical SMILES for 4-chloro-1,1,1-trifluorobutane is FC(F)(F)CCCCl.
What is the InChIKey of 4-chloro-1,1,1-trifluorobutane?
The InChIKey is OUFCPOCAIPBDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClF3/c5-3-1-2-4(6,7)8/h1-3H2.
What are the key properties of 4-chloro-1,1,1-trifluorobutane?
4-chloro-1,1,1-trifluorobutane has a molecular weight of 146.54 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,1,1-trifluorobutane is sourced from PubChem (CID 580950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).