1-chloro-3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane

C8H14ClF3O — CID 106706535

IUPAC1-chloro-3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane
SMILESCC(C)C(CCl)COCC(F)(F)F
InChIInChI=1S/C8H14ClF3O/c1-6(2)7(3-9)4-13-5-8(10,11)12/h6-7H,3-5H2,1-2H3
InChIKeyZWTALNONAFTURS-UHFFFAOYSA-N
MW218.65 g/mol
LogP3.08
Rot. Bonds5

About 1-chloro-3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane

1-chloro-3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane (PubChem CID 106706535) has the molecular formula C8H14ClF3O and a molecular weight of 218.65 g/mol. Its IUPAC name is 1-chloro-3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane.

Molecular Properties

Compound Name1-chloro-3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane
PubChem CID106706535
Molecular FormulaC8H14ClF3O
Molecular Weight218.65 g/mol
Exact Mass218.07
IUPAC Name1-chloro-3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane
SMILESCC(C)C(CCl)COCC(F)(F)F
InChIInChI=1S/C8H14ClF3O/c1-6(2)7(3-9)4-13-5-8(10,11)12/h6-7H,3-5H2,1-2H3
InChIKeyZWTALNONAFTURS-UHFFFAOYSA-N
XLogP3.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.65
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-(2,2,2-trifluoroethoxymethyl)butan-1-ol
CID 106706485
2-methyl-3-(2,2,2-trifluoroethoxy)butane
CID 59061021
2-chloro-1,1,1-trifluoroethane;2-methylpropane
CID 161109938
4-(2,2,2-trifluoroethoxymethyl)heptane
CID 139669708
dichloro-[3-(2,2,2-trifluoroethoxy)-2-(2,2,2-trifluoroethoxymethyl)propoxy]phosphane
CID 166520984
2-methyl-3-(2,2,2-trifluoroethoxy)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 106706230
N,3,3-trimethyl-2-(2,2,2-trifluoroethoxymethyl)butan-1-amine
CID 106706186
N-(1-chloro-3-methylbutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103212423
3-methyl-1-(2,2,2-trifluoroethoxy)hexan-2-ol
CID 107893094
2-(2,2,2-trifluoroethoxymethyl)butan-1-amine
CID 106705854
1-chloro-2-(chloromethyl)-5-(2,2,2-trifluoroethoxy)pentane
CID 79447837
ethane;3-methyl-1-(2,2,2-trifluoroethoxy)butane
CID 153342663

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane?
The IUPAC name of 1-chloro-3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane (CID 106706535) is 1-chloro-3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane.
What is the SMILES notation for 1-chloro-3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane?
The canonical SMILES for 1-chloro-3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane is CC(C)C(CCl)COCC(F)(F)F.
What is the InChIKey of 1-chloro-3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane?
The InChIKey is ZWTALNONAFTURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClF3O/c1-6(2)7(3-9)4-13-5-8(10,11)12/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-chloro-3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane?
1-chloro-3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane has a molecular weight of 218.65 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-2-(2,2,2-trifluoroethoxymethyl)butane is sourced from PubChem (CID 106706535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).