3-(bromomethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane

C12H22BrF3O — CID 66048048

IUPAC3-(bromomethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane
SMILESCCCCC(CC)(CBr)CCOCC(F)(F)F
InChIInChI=1S/C12H22BrF3O/c1-3-5-6-11(4-2,9-13)7-8-17-10-12(14,15)16/h3-10H2,1-2H3
InChIKeyPGPBFRBNENKFGX-UHFFFAOYSA-N
MW319.21 g/mol
LogP4.94
Rot. Bonds9

About 3-(bromomethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane

3-(bromomethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane (PubChem CID 66048048) has the molecular formula C12H22BrF3O and a molecular weight of 319.21 g/mol. Its IUPAC name is 3-(bromomethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane.

Molecular Properties

Compound Name3-(bromomethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane
PubChem CID66048048
Molecular FormulaC12H22BrF3O
Molecular Weight319.21 g/mol
Exact Mass318.08
IUPAC Name3-(bromomethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane
SMILESCCCCC(CC)(CBr)CCOCC(F)(F)F
InChIInChI=1S/C12H22BrF3O/c1-3-5-6-11(4-2,9-13)7-8-17-10-12(14,15)16/h3-10H2,1-2H3
InChIKeyPGPBFRBNENKFGX-UHFFFAOYSA-N
XLogP4.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 54.94
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

1-(Bromomethyl)-3,3-difluoro-1-(methoxymethyl)cyclopentane
CID 177798607
4-Ethyl-2,2-difluoro-1-methoxy-4-methylheptane
CID 154612081
3,5-Dimethyl-3-(propoxymethyl)-5-(trifluoromethyl)heptane
CID 174298617
5-Bromo-4-ethyl-1-(2,2,2-trifluoroethoxy)hexane
CID 55207851
5-Bromo-4-methyl-1-(2,2,2-trifluoroethoxy)hexane
CID 61732699
5-Bromo-6-methyl-1-(2,2,2-trifluoroethoxy)heptane
CID 61733309
4-Bromo-5,5-dimethyl-1-(2,2,2-trifluoroethoxy)hexane
CID 61733925
5-Bromo-6,6-dimethyl-1-(2,2,2-trifluoroethoxy)heptane
CID 61733927
4-Bromo-3-methyl-1-(2,2,2-trifluoroethoxy)hexane
CID 63559951
5-Bromo-4-methyl-1-(2,2,2-trifluoroethoxy)heptane
CID 63560319
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

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane?
The IUPAC name of 3-(bromomethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane (CID 66048048) is 3-(bromomethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane.
What is the SMILES notation for 3-(bromomethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane?
The canonical SMILES for 3-(bromomethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane is CCCCC(CC)(CBr)CCOCC(F)(F)F.
What is the InChIKey of 3-(bromomethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane?
The InChIKey is PGPBFRBNENKFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrF3O/c1-3-5-6-11(4-2,9-13)7-8-17-10-12(14,15)16/h3-10H2,1-2H3.
What are the key properties of 3-(bromomethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane?
3-(bromomethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane has a molecular weight of 319.21 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-ethyl-1-(2,2,2-trifluoroethoxy)heptane is sourced from PubChem (CID 66048048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).