3,3-dichloro-1-fluorobutane

C4H7Cl2F — CID 87409019

IUPAC3,3-dichloro-1-fluorobutane
SMILESCC(Cl)(Cl)CCF
InChIInChI=1S/C4H7Cl2F/c1-4(5,6)2-3-7/h2-3H2,1H3
InChIKeyNQHSNFJIJJRRBK-UHFFFAOYSA-N
MW145.00 g/mol
LogP2.54
Rot. Bonds2

About 3,3-dichloro-1-fluorobutane

3,3-dichloro-1-fluorobutane (PubChem CID 87409019) has the molecular formula C4H7Cl2F and a molecular weight of 145.00 g/mol. Its IUPAC name is 3,3-dichloro-1-fluorobutane.

Molecular Properties

Compound Name3,3-dichloro-1-fluorobutane
PubChem CID87409019
Molecular FormulaC4H7Cl2F
Molecular Weight145.00 g/mol
Exact Mass143.99
IUPAC Name3,3-dichloro-1-fluorobutane
SMILESCC(Cl)(Cl)CCF
InChIInChI=1S/C4H7Cl2F/c1-4(5,6)2-3-7/h2-3H2,1H3
InChIKeyNQHSNFJIJJRRBK-UHFFFAOYSA-N
XLogP2.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.00
LogP ≤ 52.54
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 3,3-dichloro-1-fluorobutane?
The IUPAC name of 3,3-dichloro-1-fluorobutane (CID 87409019) is 3,3-dichloro-1-fluorobutane.
What is the SMILES notation for 3,3-dichloro-1-fluorobutane?
The canonical SMILES for 3,3-dichloro-1-fluorobutane is CC(Cl)(Cl)CCF.
What is the InChIKey of 3,3-dichloro-1-fluorobutane?
The InChIKey is NQHSNFJIJJRRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7Cl2F/c1-4(5,6)2-3-7/h2-3H2,1H3.
What are the key properties of 3,3-dichloro-1-fluorobutane?
3,3-dichloro-1-fluorobutane has a molecular weight of 145.00 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-1-fluorobutane is sourced from PubChem (CID 87409019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).