1-bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane

C12H20BrF3O — CID 64509872

IUPAC1-bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane
SMILESFC(F)(F)COCCCC1CCCCC(Br)C1
InChIInChI=1S/C12H20BrF3O/c13-11-6-2-1-4-10(8-11)5-3-7-17-9-12(14,15)16/h10-11H,1-9H2
InChIKeyPVDTUPYYFHUYAA-UHFFFAOYSA-N
MW317.19 g/mol
LogP4.69
Rot. Bonds5

About 1-bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane

1-bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane (PubChem CID 64509872) has the molecular formula C12H20BrF3O and a molecular weight of 317.19 g/mol. Its IUPAC name is 1-bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane.

Molecular Properties

Compound Name1-bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane
PubChem CID64509872
Molecular FormulaC12H20BrF3O
Molecular Weight317.19 g/mol
Exact Mass316.06
IUPAC Name1-bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane
SMILESFC(F)(F)COCCCC1CCCCC(Br)C1
InChIInChI=1S/C12H20BrF3O/c13-11-6-2-1-4-10(8-11)5-3-7-17-9-12(14,15)16/h10-11H,1-9H2
InChIKeyPVDTUPYYFHUYAA-UHFFFAOYSA-N
XLogP4.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 54.69
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 1-bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane?
The IUPAC name of 1-bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane (CID 64509872) is 1-bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane.
What is the SMILES notation for 1-bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane?
The canonical SMILES for 1-bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane is FC(F)(F)COCCCC1CCCCC(Br)C1.
What is the InChIKey of 1-bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane?
The InChIKey is PVDTUPYYFHUYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrF3O/c13-11-6-2-1-4-10(8-11)5-3-7-17-9-12(14,15)16/h10-11H,1-9H2.
What are the key properties of 1-bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane?
1-bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane has a molecular weight of 317.19 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane is sourced from PubChem (CID 64509872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).