3-(chloromethyl)-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane

C10H18ClF3O — CID 83142661

IUPAC3-(chloromethyl)-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane
SMILESCC(C)(C)C(CCl)CCOCC(F)(F)F
InChIInChI=1S/C10H18ClF3O/c1-9(2,3)8(6-11)4-5-15-7-10(12,13)14/h8H,4-7H2,1-3H3
InChIKeyPGVQGFFSLPQQHQ-UHFFFAOYSA-N
MW246.70 g/mol
LogP3.86
Rot. Bonds5

About 3-(chloromethyl)-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane

3-(chloromethyl)-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane (PubChem CID 83142661) has the molecular formula C10H18ClF3O and a molecular weight of 246.70 g/mol. Its IUPAC name is 3-(chloromethyl)-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane.

Molecular Properties

Compound Name3-(chloromethyl)-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane
PubChem CID83142661
Molecular FormulaC10H18ClF3O
Molecular Weight246.70 g/mol
Exact Mass246.10
IUPAC Name3-(chloromethyl)-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane
SMILESCC(C)(C)C(CCl)CCOCC(F)(F)F
InChIInChI=1S/C10H18ClF3O/c1-9(2,3)8(6-11)4-5-15-7-10(12,13)14/h8H,4-7H2,1-3H3
InChIKeyPGVQGFFSLPQQHQ-UHFFFAOYSA-N
XLogP3.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane?
The IUPAC name of 3-(chloromethyl)-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane (CID 83142661) is 3-(chloromethyl)-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane.
What is the SMILES notation for 3-(chloromethyl)-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane?
The canonical SMILES for 3-(chloromethyl)-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane is CC(C)(C)C(CCl)CCOCC(F)(F)F.
What is the InChIKey of 3-(chloromethyl)-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane?
The InChIKey is PGVQGFFSLPQQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClF3O/c1-9(2,3)8(6-11)4-5-15-7-10(12,13)14/h8H,4-7H2,1-3H3.
What are the key properties of 3-(chloromethyl)-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane?
3-(chloromethyl)-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane has a molecular weight of 246.70 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)pentane is sourced from PubChem (CID 83142661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).