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

C13H22BrF3O — CID 82789077

IUPAC1-(bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cycloheptane
SMILESFC(F)(F)CCCOCC1(CBr)CCCCCC1
InChIInChI=1S/C13H22BrF3O/c14-10-12(6-3-1-2-4-7-12)11-18-9-5-8-13(15,16)17/h1-11H2
InChIKeyYKOJPEIEKLTLBK-UHFFFAOYSA-N
MW331.22 g/mol
LogP5.08
Rot. Bonds6

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

1-(bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cycloheptane (PubChem CID 82789077) has the molecular formula C13H22BrF3O and a molecular weight of 331.22 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cycloheptane
PubChem CID82789077
Molecular FormulaC13H22BrF3O
Molecular Weight331.22 g/mol
Exact Mass330.08
IUPAC Name1-(bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cycloheptane
SMILESFC(F)(F)CCCOCC1(CBr)CCCCCC1
InChIInChI=1S/C13H22BrF3O/c14-10-12(6-3-1-2-4-7-12)11-18-9-5-8-13(15,16)17/h1-11H2
InChIKeyYKOJPEIEKLTLBK-UHFFFAOYSA-N
XLogP5.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.22
LogP ≤ 55.08
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-trifluorobutoxymethyl)cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cycloheptane (CID 82789077) is 1-(bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cycloheptane is FC(F)(F)CCCOCC1(CBr)CCCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cycloheptane?
The InChIKey is YKOJPEIEKLTLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrF3O/c14-10-12(6-3-1-2-4-7-12)11-18-9-5-8-13(15,16)17/h1-11H2.
What are the key properties of 1-(bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cycloheptane?
1-(bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cycloheptane has a molecular weight of 331.22 g/mol, XLogP of 5.08, 6 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-trifluorobutoxymethyl)cycloheptane is sourced from PubChem (CID 82789077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).