3-(4-chlorobutoxymethyl)-1,1,1-trifluoropentane

C10H18ClF3O — CID 152569749

IUPAC3-(4-chlorobutoxymethyl)-1,1,1-trifluoropentane
SMILESCCC(COCCCCCl)CC(F)(F)F
InChIInChI=1S/C10H18ClF3O/c1-2-9(7-10(12,13)14)8-15-6-4-3-5-11/h9H,2-8H2,1H3
InChIKeyYRFQZESIIMCUAP-UHFFFAOYSA-N
MW246.70 g/mol
LogP4.00
Rot. Bonds8

About 3-(4-chlorobutoxymethyl)-1,1,1-trifluoropentane

3-(4-chlorobutoxymethyl)-1,1,1-trifluoropentane (PubChem CID 152569749) has the molecular formula C10H18ClF3O and a molecular weight of 246.70 g/mol. Its IUPAC name is 3-(4-chlorobutoxymethyl)-1,1,1-trifluoropentane.

Molecular Properties

Compound Name3-(4-chlorobutoxymethyl)-1,1,1-trifluoropentane
PubChem CID152569749
Molecular FormulaC10H18ClF3O
Molecular Weight246.70 g/mol
Exact Mass246.10
IUPAC Name3-(4-chlorobutoxymethyl)-1,1,1-trifluoropentane
SMILESCCC(COCCCCCl)CC(F)(F)F
InChIInChI=1S/C10H18ClF3O/c1-2-9(7-10(12,13)14)8-15-6-4-3-5-11/h9H,2-8H2,1H3
InChIKeyYRFQZESIIMCUAP-UHFFFAOYSA-N
XLogP4.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 54.00
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-(4-chlorobutoxymethyl)-1,1,1-trifluoropentane?
The IUPAC name of 3-(4-chlorobutoxymethyl)-1,1,1-trifluoropentane (CID 152569749) is 3-(4-chlorobutoxymethyl)-1,1,1-trifluoropentane.
What is the SMILES notation for 3-(4-chlorobutoxymethyl)-1,1,1-trifluoropentane?
The canonical SMILES for 3-(4-chlorobutoxymethyl)-1,1,1-trifluoropentane is CCC(COCCCCCl)CC(F)(F)F.
What is the InChIKey of 3-(4-chlorobutoxymethyl)-1,1,1-trifluoropentane?
The InChIKey is YRFQZESIIMCUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClF3O/c1-2-9(7-10(12,13)14)8-15-6-4-3-5-11/h9H,2-8H2,1H3.
What are the key properties of 3-(4-chlorobutoxymethyl)-1,1,1-trifluoropentane?
3-(4-chlorobutoxymethyl)-1,1,1-trifluoropentane has a molecular weight of 246.70 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobutoxymethyl)-1,1,1-trifluoropentane is sourced from PubChem (CID 152569749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).