[1-chloro-2-(2,2,2-trifluoroethoxymethyl)butan-2-yl]benzene

C13H16ClF3O — CID 106706529

IUPAC[1-chloro-2-(2,2,2-trifluoroethoxymethyl)butan-2-yl]benzene
SMILESCCC(CCl)(COCC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H16ClF3O/c1-2-12(8-14,9-18-10-13(15,16)17)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKeyFQKDRAAZJLBLFG-UHFFFAOYSA-N
MW280.72 g/mol
LogP4.15
Rot. Bonds6

About [1-chloro-2-(2,2,2-trifluoroethoxymethyl)butan-2-yl]benzene

[1-chloro-2-(2,2,2-trifluoroethoxymethyl)butan-2-yl]benzene (PubChem CID 106706529) has the molecular formula C13H16ClF3O and a molecular weight of 280.72 g/mol. Its IUPAC name is [1-chloro-2-(2,2,2-trifluoroethoxymethyl)butan-2-yl]benzene.

Molecular Properties

Compound Name[1-chloro-2-(2,2,2-trifluoroethoxymethyl)butan-2-yl]benzene
PubChem CID106706529
Molecular FormulaC13H16ClF3O
Molecular Weight280.72 g/mol
Exact Mass280.08
IUPAC Name[1-chloro-2-(2,2,2-trifluoroethoxymethyl)butan-2-yl]benzene
SMILESCCC(CCl)(COCC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H16ClF3O/c1-2-12(8-14,9-18-10-13(15,16)17)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKeyFQKDRAAZJLBLFG-UHFFFAOYSA-N
XLogP4.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-chloro-2-(2,2,2-trifluoroethoxymethyl)butan-2-yl]benzene?
The IUPAC name of [1-chloro-2-(2,2,2-trifluoroethoxymethyl)butan-2-yl]benzene (CID 106706529) is [1-chloro-2-(2,2,2-trifluoroethoxymethyl)butan-2-yl]benzene.
What is the SMILES notation for [1-chloro-2-(2,2,2-trifluoroethoxymethyl)butan-2-yl]benzene?
The canonical SMILES for [1-chloro-2-(2,2,2-trifluoroethoxymethyl)butan-2-yl]benzene is CCC(CCl)(COCC(F)(F)F)c1ccccc1.
What is the InChIKey of [1-chloro-2-(2,2,2-trifluoroethoxymethyl)butan-2-yl]benzene?
The InChIKey is FQKDRAAZJLBLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3O/c1-2-12(8-14,9-18-10-13(15,16)17)11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3.
What are the key properties of [1-chloro-2-(2,2,2-trifluoroethoxymethyl)butan-2-yl]benzene?
[1-chloro-2-(2,2,2-trifluoroethoxymethyl)butan-2-yl]benzene has a molecular weight of 280.72 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-2-(2,2,2-trifluoroethoxymethyl)butan-2-yl]benzene is sourced from PubChem (CID 106706529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).