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

C11H20BrF3O — CID 66048474

IUPAC4-(bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane
SMILESCCCC(C)(CBr)CCCOCC(F)(F)F
InChIInChI=1S/C11H20BrF3O/c1-3-5-10(2,8-12)6-4-7-16-9-11(13,14)15/h3-9H2,1-2H3
InChIKeyCTWQXLBYQSOMIV-UHFFFAOYSA-N
MW305.18 g/mol
LogP4.55
Rot. Bonds8

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

4-(bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane (PubChem CID 66048474) has the molecular formula C11H20BrF3O and a molecular weight of 305.18 g/mol. Its IUPAC name is 4-(bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane.

Molecular Properties

Compound Name4-(bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane
PubChem CID66048474
Molecular FormulaC11H20BrF3O
Molecular Weight305.18 g/mol
Exact Mass304.06
IUPAC Name4-(bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane
SMILESCCCC(C)(CBr)CCCOCC(F)(F)F
InChIInChI=1S/C11H20BrF3O/c1-3-5-10(2,8-12)6-4-7-16-9-11(13,14)15/h3-9H2,1-2H3
InChIKeyCTWQXLBYQSOMIV-UHFFFAOYSA-N
XLogP4.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 54.55
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 4-(bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane?
The IUPAC name of 4-(bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane (CID 66048474) is 4-(bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane.
What is the SMILES notation for 4-(bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane?
The canonical SMILES for 4-(bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane is CCCC(C)(CBr)CCCOCC(F)(F)F.
What is the InChIKey of 4-(bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane?
The InChIKey is CTWQXLBYQSOMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrF3O/c1-3-5-10(2,8-12)6-4-7-16-9-11(13,14)15/h3-9H2,1-2H3.
What are the key properties of 4-(bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane?
4-(bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane has a molecular weight of 305.18 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-methyl-1-(2,2,2-trifluoroethoxy)heptane is sourced from PubChem (CID 66048474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).