4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)heptane

C10H18ClF3O — CID 66036335

IUPAC4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)heptane
SMILESCCCC(CCl)CCCOCC(F)(F)F
InChIInChI=1S/C10H18ClF3O/c1-2-4-9(7-11)5-3-6-15-8-10(12,13)14/h9H,2-8H2,1H3
InChIKeyRUKGUOFRKWYYMZ-UHFFFAOYSA-N
MW246.70 g/mol
LogP4.00
Rot. Bonds8

About 4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)heptane

4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)heptane (PubChem CID 66036335) has the molecular formula C10H18ClF3O and a molecular weight of 246.70 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)heptane.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)heptane
PubChem CID66036335
Molecular FormulaC10H18ClF3O
Molecular Weight246.70 g/mol
Exact Mass246.10
IUPAC Name4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)heptane
SMILESCCCC(CCl)CCCOCC(F)(F)F
InChIInChI=1S/C10H18ClF3O/c1-2-4-9(7-11)5-3-6-15-8-10(12,13)14/h9H,2-8H2,1H3
InChIKeyRUKGUOFRKWYYMZ-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 4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)heptane?
The IUPAC name of 4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)heptane (CID 66036335) is 4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)heptane.
What is the SMILES notation for 4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)heptane?
The canonical SMILES for 4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)heptane is CCCC(CCl)CCCOCC(F)(F)F.
What is the InChIKey of 4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)heptane?
The InChIKey is RUKGUOFRKWYYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClF3O/c1-2-4-9(7-11)5-3-6-15-8-10(12,13)14/h9H,2-8H2,1H3.
What are the key properties of 4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)heptane?
4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)heptane 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 4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)heptane is sourced from PubChem (CID 66036335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).