4-chloro-2-(chloromethyl)-1,1,1-trifluorobutane

C5H7Cl2F3 — CID 21459225

IUPAC4-chloro-2-(chloromethyl)-1,1,1-trifluorobutane
SMILESFC(F)(F)C(CCl)CCCl
InChIInChI=1S/C5H7Cl2F3/c6-2-1-4(3-7)5(8,9)10/h4H,1-3H2
InChIKeyKRVCJYAYACINAU-UHFFFAOYSA-N
MW195.01 g/mol
LogP3.03
Rot. Bonds3

About 4-chloro-2-(chloromethyl)-1,1,1-trifluorobutane

4-chloro-2-(chloromethyl)-1,1,1-trifluorobutane (PubChem CID 21459225) has the molecular formula C5H7Cl2F3 and a molecular weight of 195.01 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-1,1,1-trifluorobutane.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-1,1,1-trifluorobutane
PubChem CID21459225
Molecular FormulaC5H7Cl2F3
Molecular Weight195.01 g/mol
Exact Mass193.99
IUPAC Name4-chloro-2-(chloromethyl)-1,1,1-trifluorobutane
SMILESFC(F)(F)C(CCl)CCCl
InChIInChI=1S/C5H7Cl2F3/c6-2-1-4(3-7)5(8,9)10/h4H,1-3H2
InChIKeyKRVCJYAYACINAU-UHFFFAOYSA-N
XLogP3.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.01
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1,1-Dichloro-2,2-difluoro-3-methyl-butane
CID 21732999
1,4-Dichloro-1,1,3-trifluorobutane
CID 129772043
4-Chloro-1,1,1,2,2-pentafluoro-3-methylbutane
CID 12613474
1,4-Dichloro-1,1-difluorobutane
CID 11116368
2-(Chloromethyl)-1,1,1-trifluorobutane
CID 12804440
4-Chloro-1,1,1-trifluoro-2-methylbutane
CID 12804443
1,4-Dichloro-1,1,2-trifluoro-2-(trifluoromethyl)butane
CID 12829420
4-Chloro-1,1,1,2-tetrafluoro-2-(trifluoromethyl)butane
CID 21459233
4-Chloro-1,1,1,2-tetrafluoro-3-methylbutane
CID 21459258
3-Chloro-1,1,1,4-tetrafluoro-2-(trifluoromethyl)butane
CID 21459296
4-Chloro-1,1,2-trifluoro-3-methylbutane
CID 21459297
2-[Chloro(fluoro)methyl]-1,1,1,2,4-pentafluorobutane
CID 21459304

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(chloromethyl)-1,1,1-trifluorobutane?
The IUPAC name of 4-chloro-2-(chloromethyl)-1,1,1-trifluorobutane (CID 21459225) is 4-chloro-2-(chloromethyl)-1,1,1-trifluorobutane.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-1,1,1-trifluorobutane?
The canonical SMILES for 4-chloro-2-(chloromethyl)-1,1,1-trifluorobutane is FC(F)(F)C(CCl)CCCl.
What is the InChIKey of 4-chloro-2-(chloromethyl)-1,1,1-trifluorobutane?
The InChIKey is KRVCJYAYACINAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl2F3/c6-2-1-4(3-7)5(8,9)10/h4H,1-3H2.
What are the key properties of 4-chloro-2-(chloromethyl)-1,1,1-trifluorobutane?
4-chloro-2-(chloromethyl)-1,1,1-trifluorobutane has a molecular weight of 195.01 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(chloromethyl)-1,1,1-trifluorobutane is sourced from PubChem (CID 21459225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).