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

C11H18BrF3O — CID 65010008

IUPAC1-(bromomethyl)-1-(2,2,2-trifluoroethoxymethyl)cycloheptane
SMILESFC(F)(F)COCC1(CBr)CCCCCC1
InChIInChI=1S/C11H18BrF3O/c12-7-10(5-3-1-2-4-6-10)8-16-9-11(13,14)15/h1-9H2
InChIKeyJGZBSSAFOJKCCE-UHFFFAOYSA-N
MW303.16 g/mol
LogP4.30
Rot. Bonds4

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

1-(bromomethyl)-1-(2,2,2-trifluoroethoxymethyl)cycloheptane (PubChem CID 65010008) has the molecular formula C11H18BrF3O and a molecular weight of 303.16 g/mol. Its IUPAC name is 1-(bromomethyl)-1-(2,2,2-trifluoroethoxymethyl)cycloheptane.

Molecular Properties

Compound Name1-(bromomethyl)-1-(2,2,2-trifluoroethoxymethyl)cycloheptane
PubChem CID65010008
Molecular FormulaC11H18BrF3O
Molecular Weight303.16 g/mol
Exact Mass302.05
IUPAC Name1-(bromomethyl)-1-(2,2,2-trifluoroethoxymethyl)cycloheptane
SMILESFC(F)(F)COCC1(CBr)CCCCCC1
InChIInChI=1S/C11H18BrF3O/c12-7-10(5-3-1-2-4-6-10)8-16-9-11(13,14)15/h1-9H2
InChIKeyJGZBSSAFOJKCCE-UHFFFAOYSA-N
XLogP4.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 54.30
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-(Bromomethyl)-1-(methoxymethyl)cycloheptane
CID 65010055
1-Bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]cycloheptane
CID 61733110
1-Bromo-2-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane
CID 61733314
5-Bromo-6,6-dimethyl-1-(2,2,2-trifluoroethoxy)heptane
CID 61733927
1-(Bromomethyl)-1-(2,2,2-trifluoroethoxy)cycloheptane
CID 62107273
6-Bromo-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane
CID 64507886
1-Bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]cycloheptane
CID 64509872
6-Bromo-4,4-dimethyl-1-(2,2,2-trifluoroethoxy)heptane
CID 64717066
1-(Bromomethyl)-1-(2,2,2-trifluoroethoxymethyl)cyclohexane
CID 65002547
1-(Bromomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane
CID 66047811
3-(Bromomethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane
CID 66048048
4-(Bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane
CID 66048474

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-(2,2,2-trifluoroethoxymethyl)cycloheptane?
The IUPAC name of 1-(bromomethyl)-1-(2,2,2-trifluoroethoxymethyl)cycloheptane (CID 65010008) is 1-(bromomethyl)-1-(2,2,2-trifluoroethoxymethyl)cycloheptane.
What is the SMILES notation for 1-(bromomethyl)-1-(2,2,2-trifluoroethoxymethyl)cycloheptane?
The canonical SMILES for 1-(bromomethyl)-1-(2,2,2-trifluoroethoxymethyl)cycloheptane is FC(F)(F)COCC1(CBr)CCCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-(2,2,2-trifluoroethoxymethyl)cycloheptane?
The InChIKey is JGZBSSAFOJKCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrF3O/c12-7-10(5-3-1-2-4-6-10)8-16-9-11(13,14)15/h1-9H2.
What are the key properties of 1-(bromomethyl)-1-(2,2,2-trifluoroethoxymethyl)cycloheptane?
1-(bromomethyl)-1-(2,2,2-trifluoroethoxymethyl)cycloheptane has a molecular weight of 303.16 g/mol, XLogP of 4.30, 4 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-trifluoroethoxymethyl)cycloheptane is sourced from PubChem (CID 65010008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).