1-(bromomethyl)-1-(4,4,4-trifluorobutoxy)cycloheptane

C12H20BrF3O — CID 82792487

IUPAC1-(bromomethyl)-1-(4,4,4-trifluorobutoxy)cycloheptane
SMILESFC(F)(F)CCCOC1(CBr)CCCCCC1
InChIInChI=1S/C12H20BrF3O/c13-10-11(6-3-1-2-4-7-11)17-9-5-8-12(14,15)16/h1-10H2
InChIKeyCTSCSLDZSDLDAK-UHFFFAOYSA-N
MW317.19 g/mol
LogP4.83
Rot. Bonds5

About 1-(bromomethyl)-1-(4,4,4-trifluorobutoxy)cycloheptane

1-(bromomethyl)-1-(4,4,4-trifluorobutoxy)cycloheptane (PubChem CID 82792487) has the molecular formula C12H20BrF3O and a molecular weight of 317.19 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(4,4,4-trifluorobutoxy)cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(4,4,4-trifluorobutoxy)cycloheptane
PubChem CID82792487
Molecular FormulaC12H20BrF3O
Molecular Weight317.19 g/mol
Exact Mass316.06
IUPAC Name1-(bromomethyl)-1-(4,4,4-trifluorobutoxy)cycloheptane
SMILESFC(F)(F)CCCOC1(CBr)CCCCCC1
InChIInChI=1S/C12H20BrF3O/c13-10-11(6-3-1-2-4-7-11)17-9-5-8-12(14,15)16/h1-10H2
InChIKeyCTSCSLDZSDLDAK-UHFFFAOYSA-N
XLogP4.83
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 ≤ 54.83
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-(bromomethyl)-1-(4,4,4-trifluorobutoxy)cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-(4,4,4-trifluorobutoxy)cycloheptane (CID 82792487) is 1-(bromomethyl)-1-(4,4,4-trifluorobutoxy)cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-(4,4,4-trifluorobutoxy)cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-(4,4,4-trifluorobutoxy)cycloheptane is FC(F)(F)CCCOC1(CBr)CCCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-(4,4,4-trifluorobutoxy)cycloheptane?
The InChIKey is CTSCSLDZSDLDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrF3O/c13-10-11(6-3-1-2-4-7-11)17-9-5-8-12(14,15)16/h1-10H2.
What are the key properties of 1-(bromomethyl)-1-(4,4,4-trifluorobutoxy)cycloheptane?
1-(bromomethyl)-1-(4,4,4-trifluorobutoxy)cycloheptane has a molecular weight of 317.19 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-(4,4,4-trifluorobutoxy)cycloheptane is sourced from PubChem (CID 82792487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).