1-(iodomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane

C10H16F3IO — CID 114773884

IUPAC1-(iodomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane
SMILESFC(F)(F)COC1(CI)CCCCCC1
InChIInChI=1S/C10H16F3IO/c11-10(12,13)8-15-9(7-14)5-3-1-2-4-6-9/h1-8H2
InChIKeyUHZXBNRZFLVYKT-UHFFFAOYSA-N
MW336.14 g/mol
LogP4.09
Rot. Bonds3

About 1-(iodomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane

1-(iodomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane (PubChem CID 114773884) has the molecular formula C10H16F3IO and a molecular weight of 336.14 g/mol. Its IUPAC name is 1-(iodomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane.

Molecular Properties

Compound Name1-(iodomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane
PubChem CID114773884
Molecular FormulaC10H16F3IO
Molecular Weight336.14 g/mol
Exact Mass336.02
IUPAC Name1-(iodomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane
SMILESFC(F)(F)COC1(CI)CCCCCC1
InChIInChI=1S/C10H16F3IO/c11-10(12,13)8-15-9(7-14)5-3-1-2-4-6-9/h1-8H2
InChIKeyUHZXBNRZFLVYKT-UHFFFAOYSA-N
XLogP4.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.14
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(iodomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane?
The IUPAC name of 1-(iodomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane (CID 114773884) is 1-(iodomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane.
What is the SMILES notation for 1-(iodomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane?
The canonical SMILES for 1-(iodomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane is FC(F)(F)COC1(CI)CCCCCC1.
What is the InChIKey of 1-(iodomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane?
The InChIKey is UHZXBNRZFLVYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3IO/c11-10(12,13)8-15-9(7-14)5-3-1-2-4-6-9/h1-8H2.
What are the key properties of 1-(iodomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane?
1-(iodomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane has a molecular weight of 336.14 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane is sourced from PubChem (CID 114773884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).