1-bromo-2-chloro-1,1-difluorobutane

C4H6BrClF2 — CID 91141499

IUPAC1-bromo-2-chloro-1,1-difluorobutane
SMILESCCC(Cl)C(F)(F)Br
InChIInChI=1S/C4H6BrClF2/c1-2-3(6)4(5,7)8/h3H,2H2,1H3
InChIKeyXIPKQJBWNSRCCU-UHFFFAOYSA-N
MW207.44 g/mol
LogP2.99
Rot. Bonds2

About 1-bromo-2-chloro-1,1-difluorobutane

1-bromo-2-chloro-1,1-difluorobutane (PubChem CID 91141499) has the molecular formula C4H6BrClF2 and a molecular weight of 207.44 g/mol. Its IUPAC name is 1-bromo-2-chloro-1,1-difluorobutane.

Molecular Properties

Compound Name1-bromo-2-chloro-1,1-difluorobutane
PubChem CID91141499
Molecular FormulaC4H6BrClF2
Molecular Weight207.44 g/mol
Exact Mass205.93
IUPAC Name1-bromo-2-chloro-1,1-difluorobutane
SMILESCCC(Cl)C(F)(F)Br
InChIInChI=1S/C4H6BrClF2/c1-2-3(6)4(5,7)8/h3H,2H2,1H3
InChIKeyXIPKQJBWNSRCCU-UHFFFAOYSA-N
XLogP2.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.44
LogP ≤ 52.99
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-bromo-2-chloro-1,1-difluorobutane?
The IUPAC name of 1-bromo-2-chloro-1,1-difluorobutane (CID 91141499) is 1-bromo-2-chloro-1,1-difluorobutane.
What is the SMILES notation for 1-bromo-2-chloro-1,1-difluorobutane?
The canonical SMILES for 1-bromo-2-chloro-1,1-difluorobutane is CCC(Cl)C(F)(F)Br.
What is the InChIKey of 1-bromo-2-chloro-1,1-difluorobutane?
The InChIKey is XIPKQJBWNSRCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BrClF2/c1-2-3(6)4(5,7)8/h3H,2H2,1H3.
What are the key properties of 1-bromo-2-chloro-1,1-difluorobutane?
1-bromo-2-chloro-1,1-difluorobutane has a molecular weight of 207.44 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-chloro-1,1-difluorobutane is sourced from PubChem (CID 91141499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).