5-chloro-4-methyl-1-(2,2,2-trifluoroethoxy)heptane

C10H18ClF3O — CID 63560127

IUPAC5-chloro-4-methyl-1-(2,2,2-trifluoroethoxy)heptane
SMILESCCC(Cl)C(C)CCCOCC(F)(F)F
InChIInChI=1S/C10H18ClF3O/c1-3-9(11)8(2)5-4-6-15-7-10(12,13)14/h8-9H,3-7H2,1-2H3
InChIKeyJTZDZTYZSYBSIC-UHFFFAOYSA-N
MW246.70 g/mol
LogP4.00
Rot. Bonds7

About 5-chloro-4-methyl-1-(2,2,2-trifluoroethoxy)heptane

5-chloro-4-methyl-1-(2,2,2-trifluoroethoxy)heptane (PubChem CID 63560127) has the molecular formula C10H18ClF3O and a molecular weight of 246.70 g/mol. Its IUPAC name is 5-chloro-4-methyl-1-(2,2,2-trifluoroethoxy)heptane.

Molecular Properties

Compound Name5-chloro-4-methyl-1-(2,2,2-trifluoroethoxy)heptane
PubChem CID63560127
Molecular FormulaC10H18ClF3O
Molecular Weight246.70 g/mol
Exact Mass246.10
IUPAC Name5-chloro-4-methyl-1-(2,2,2-trifluoroethoxy)heptane
SMILESCCC(Cl)C(C)CCCOCC(F)(F)F
InChIInChI=1S/C10H18ClF3O/c1-3-9(11)8(2)5-4-6-15-7-10(12,13)14/h8-9H,3-7H2,1-2H3
InChIKeyJTZDZTYZSYBSIC-UHFFFAOYSA-N
XLogP4.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
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 5-chloro-4-methyl-1-(2,2,2-trifluoroethoxy)heptane?
The IUPAC name of 5-chloro-4-methyl-1-(2,2,2-trifluoroethoxy)heptane (CID 63560127) is 5-chloro-4-methyl-1-(2,2,2-trifluoroethoxy)heptane.
What is the SMILES notation for 5-chloro-4-methyl-1-(2,2,2-trifluoroethoxy)heptane?
The canonical SMILES for 5-chloro-4-methyl-1-(2,2,2-trifluoroethoxy)heptane is CCC(Cl)C(C)CCCOCC(F)(F)F.
What is the InChIKey of 5-chloro-4-methyl-1-(2,2,2-trifluoroethoxy)heptane?
The InChIKey is JTZDZTYZSYBSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClF3O/c1-3-9(11)8(2)5-4-6-15-7-10(12,13)14/h8-9H,3-7H2,1-2H3.
What are the key properties of 5-chloro-4-methyl-1-(2,2,2-trifluoroethoxy)heptane?
5-chloro-4-methyl-1-(2,2,2-trifluoroethoxy)heptane has a molecular weight of 246.70 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methyl-1-(2,2,2-trifluoroethoxy)heptane is sourced from PubChem (CID 63560127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).