4,4-bis(bromomethyl)-1-(2,2,2-trifluoroethoxy)heptane

C11H19Br2F3O — CID 79455454

IUPAC4,4-bis(bromomethyl)-1-(2,2,2-trifluoroethoxy)heptane
SMILESCCCC(CBr)(CBr)CCCOCC(F)(F)F
InChIInChI=1S/C11H19Br2F3O/c1-2-4-10(7-12,8-13)5-3-6-17-9-11(14,15)16/h2-9H2,1H3
InChIKeyCIHHLCUXXJBYLO-UHFFFAOYSA-N
MW384.07 g/mol
LogP4.92
Rot. Bonds9

About 4,4-bis(bromomethyl)-1-(2,2,2-trifluoroethoxy)heptane

4,4-bis(bromomethyl)-1-(2,2,2-trifluoroethoxy)heptane (PubChem CID 79455454) has the molecular formula C11H19Br2F3O and a molecular weight of 384.07 g/mol. Its IUPAC name is 4,4-bis(bromomethyl)-1-(2,2,2-trifluoroethoxy)heptane.

Molecular Properties

Compound Name4,4-bis(bromomethyl)-1-(2,2,2-trifluoroethoxy)heptane
PubChem CID79455454
Molecular FormulaC11H19Br2F3O
Molecular Weight384.07 g/mol
Exact Mass381.98
IUPAC Name4,4-bis(bromomethyl)-1-(2,2,2-trifluoroethoxy)heptane
SMILESCCCC(CBr)(CBr)CCCOCC(F)(F)F
InChIInChI=1S/C11H19Br2F3O/c1-2-4-10(7-12,8-13)5-3-6-17-9-11(14,15)16/h2-9H2,1H3
InChIKeyCIHHLCUXXJBYLO-UHFFFAOYSA-N
XLogP4.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.07
LogP ≤ 54.92
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

ethane;1-(2,2,2-trifluoroethoxy)butane
CID 170752039
4-(bromomethyl)-4-(octoxymethyl)heptane
CID 65005941
4,4-bis(bromomethyl)heptane
CID 79004116
2,2-diethyl-N-propyl-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 62724244
1-bromo-2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propane
CID 82790057
1,3-bis(2,2,2-trifluoroethoxy)propane
CID 57255720
2-ethyl-N-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]hexan-1-amine
CID 62726032
2-methyl-2-propyl-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 55106871
4,4-bis(bromomethyl)undecane
CID 79453128
N-(2-bromoethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-1-amine
CID 80673197
2-fluoro-2-methyl-1-(2,2,2-trifluoroethoxy)pentane
CID 10798148
1-bromo-2,2-bis(bromomethyl)pentane
CID 88845529

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(bromomethyl)-1-(2,2,2-trifluoroethoxy)heptane?
The IUPAC name of 4,4-bis(bromomethyl)-1-(2,2,2-trifluoroethoxy)heptane (CID 79455454) is 4,4-bis(bromomethyl)-1-(2,2,2-trifluoroethoxy)heptane.
What is the SMILES notation for 4,4-bis(bromomethyl)-1-(2,2,2-trifluoroethoxy)heptane?
The canonical SMILES for 4,4-bis(bromomethyl)-1-(2,2,2-trifluoroethoxy)heptane is CCCC(CBr)(CBr)CCCOCC(F)(F)F.
What is the InChIKey of 4,4-bis(bromomethyl)-1-(2,2,2-trifluoroethoxy)heptane?
The InChIKey is CIHHLCUXXJBYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19Br2F3O/c1-2-4-10(7-12,8-13)5-3-6-17-9-11(14,15)16/h2-9H2,1H3.
What are the key properties of 4,4-bis(bromomethyl)-1-(2,2,2-trifluoroethoxy)heptane?
4,4-bis(bromomethyl)-1-(2,2,2-trifluoroethoxy)heptane has a molecular weight of 384.07 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(bromomethyl)-1-(2,2,2-trifluoroethoxy)heptane is sourced from PubChem (CID 79455454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).