4-chloro-1,1,1,2-tetrafluoro-3-methylbutane

C5H7ClF4 — CID 21459258

IUPAC4-chloro-1,1,1,2-tetrafluoro-3-methylbutane
SMILESCC(CCl)C(F)C(F)(F)F
InChIInChI=1S/C5H7ClF4/c1-3(2-6)4(7)5(8,9)10/h3-4H,2H2,1H3
InChIKeyOIGINNUYLFQKKK-UHFFFAOYSA-N
MW178.56 g/mol
LogP2.76
Rot. Bonds2

About 4-chloro-1,1,1,2-tetrafluoro-3-methylbutane

4-chloro-1,1,1,2-tetrafluoro-3-methylbutane (PubChem CID 21459258) has the molecular formula C5H7ClF4 and a molecular weight of 178.56 g/mol. Its IUPAC name is 4-chloro-1,1,1,2-tetrafluoro-3-methylbutane.

Molecular Properties

Compound Name4-chloro-1,1,1,2-tetrafluoro-3-methylbutane
PubChem CID21459258
Molecular FormulaC5H7ClF4
Molecular Weight178.56 g/mol
Exact Mass178.02
IUPAC Name4-chloro-1,1,1,2-tetrafluoro-3-methylbutane
SMILESCC(CCl)C(F)C(F)(F)F
InChIInChI=1S/C5H7ClF4/c1-3(2-6)4(7)5(8,9)10/h3-4H,2H2,1H3
InChIKeyOIGINNUYLFQKKK-UHFFFAOYSA-N
XLogP2.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.56
LogP ≤ 52.76
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-1,1,1,2-tetrafluoro-3-methylbutane?
The IUPAC name of 4-chloro-1,1,1,2-tetrafluoro-3-methylbutane (CID 21459258) is 4-chloro-1,1,1,2-tetrafluoro-3-methylbutane.
What is the SMILES notation for 4-chloro-1,1,1,2-tetrafluoro-3-methylbutane?
The canonical SMILES for 4-chloro-1,1,1,2-tetrafluoro-3-methylbutane is CC(CCl)C(F)C(F)(F)F.
What is the InChIKey of 4-chloro-1,1,1,2-tetrafluoro-3-methylbutane?
The InChIKey is OIGINNUYLFQKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClF4/c1-3(2-6)4(7)5(8,9)10/h3-4H,2H2,1H3.
What are the key properties of 4-chloro-1,1,1,2-tetrafluoro-3-methylbutane?
4-chloro-1,1,1,2-tetrafluoro-3-methylbutane has a molecular weight of 178.56 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,1,1,2-tetrafluoro-3-methylbutane is sourced from PubChem (CID 21459258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).