1-(bromomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane

C12H20BrF3O — CID 66050202

IUPAC1-(bromomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
SMILESFC(F)(F)COCCCC1(CBr)CCCCC1
InChIInChI=1S/C12H20BrF3O/c13-9-11(5-2-1-3-6-11)7-4-8-17-10-12(14,15)16/h1-10H2
InChIKeyJCXFYTRIHGZWIY-UHFFFAOYSA-N
MW317.19 g/mol
LogP4.69
Rot. Bonds6

About 1-(bromomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane

1-(bromomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane (PubChem CID 66050202) has the molecular formula C12H20BrF3O and a molecular weight of 317.19 g/mol. Its IUPAC name is 1-(bromomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
PubChem CID66050202
Molecular FormulaC12H20BrF3O
Molecular Weight317.19 g/mol
Exact Mass316.06
IUPAC Name1-(bromomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
SMILESFC(F)(F)COCCCC1(CBr)CCCCC1
InChIInChI=1S/C12H20BrF3O/c13-9-11(5-2-1-3-6-11)7-4-8-17-10-12(14,15)16/h1-10H2
InChIKeyJCXFYTRIHGZWIY-UHFFFAOYSA-N
XLogP4.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
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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Related Compounds

[5-Bromo-5,5-difluoro-1-methoxy-2-(methoxymethyl)pentan-2-yl]cyclohexane
CID 176013608
5-Bromo-6,6-dimethyl-1-(2,2,2-trifluoroethoxy)heptane
CID 61733927
1-Bromo-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclohexane
CID 61733932
1-Bromo-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
CID 61734134
1-Bromo-4-tert-butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
CID 63471090
1-Bromo-3-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane
CID 64507377
6-Bromo-7,7-dimethyl-1-(2,2,2-trifluoroethoxy)octane
CID 64507886
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-(2,2,2-trifluoroethoxymethyl)cycloheptane
CID 65010008
3-(Bromomethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]oxane
CID 66042068
1-(Bromomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane
CID 66047811

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane?
The IUPAC name of 1-(bromomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane (CID 66050202) is 1-(bromomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane.
What is the SMILES notation for 1-(bromomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane?
The canonical SMILES for 1-(bromomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane is FC(F)(F)COCCCC1(CBr)CCCCC1.
What is the InChIKey of 1-(bromomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane?
The InChIKey is JCXFYTRIHGZWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrF3O/c13-9-11(5-2-1-3-6-11)7-4-8-17-10-12(14,15)16/h1-10H2.
What are the key properties of 1-(bromomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane?
1-(bromomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane has a molecular weight of 317.19 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclohexane is sourced from PubChem (CID 66050202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).