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

C10H16BrF3O — CID 62107273

IUPAC1-(bromomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane
SMILESFC(F)(F)COC1(CBr)CCCCCC1
InChIInChI=1S/C10H16BrF3O/c11-7-9(15-8-10(12,13)14)5-3-1-2-4-6-9/h1-8H2
InChIKeyLXSNGRIZBPRHRT-UHFFFAOYSA-N
MW289.13 g/mol
LogP4.05
Rot. Bonds3

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

1-(bromomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane (PubChem CID 62107273) has the molecular formula C10H16BrF3O and a molecular weight of 289.13 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane
PubChem CID62107273
Molecular FormulaC10H16BrF3O
Molecular Weight289.13 g/mol
Exact Mass288.03
IUPAC Name1-(bromomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane
SMILESFC(F)(F)COC1(CBr)CCCCCC1
InChIInChI=1S/C10H16BrF3O/c11-7-9(15-8-10(12,13)14)5-3-1-2-4-6-9/h1-8H2
InChIKeyLXSNGRIZBPRHRT-UHFFFAOYSA-N
XLogP4.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptane
CID 61733110
1-Bromo-2-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane
CID 61733314
1-Bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane
CID 64509872
1-(Bromomethyl)-1-(2,2,2-trifluoroethoxymethyl)cycloheptane
CID 65010008
1-(Bromomethyl)-1-[(1,1,1-trifluoropropan-2-yl)oxy]cycloheptane
CID 66275724
1-(Bromomethyl)-1-(1,1,1-trifluoropropan-2-yloxymethyl)cycloheptane
CID 66275877
3-Bromo-1-(2,2,2-trifluoroethoxy)spiro[3.6]decane
CID 66345296
1-(Bromomethyl)-1-(2,2-difluoroethoxymethyl)cycloheptane
CID 82005271
1-(Bromomethyl)-1-(2,2-difluoroethoxy)cycloheptane
CID 82006476
3-Bromo-1-(2,2-difluoroethoxy)spiro[3.6]decane
CID 82009207
1-(Bromomethyl)-1-(4,4,4-trifluorobutoxymethyl)cycloheptane
CID 82789077
1-(Bromomethyl)-1-(4,4,4-trifluorobutoxy)cycloheptane
CID 82792487

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane (CID 62107273) is 1-(bromomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane is FC(F)(F)COC1(CBr)CCCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane?
The InChIKey is LXSNGRIZBPRHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrF3O/c11-7-9(15-8-10(12,13)14)5-3-1-2-4-6-9/h1-8H2.
What are the key properties of 1-(bromomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane?
1-(bromomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane has a molecular weight of 289.13 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane is sourced from PubChem (CID 62107273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).