1-bromo-2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propane

C9H16BrF3O — CID 82790057

IUPAC1-bromo-2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propane
SMILESCC(C)(CBr)COCCCC(F)(F)F
InChIInChI=1S/C9H16BrF3O/c1-8(2,6-10)7-14-5-3-4-9(11,12)13/h3-7H2,1-2H3
InChIKeyKSXNGVSXNBXGSO-UHFFFAOYSA-N
MW277.12 g/mol
LogP3.77
Rot. Bonds6

About 1-bromo-2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propane

1-bromo-2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propane (PubChem CID 82790057) has the molecular formula C9H16BrF3O and a molecular weight of 277.12 g/mol. Its IUPAC name is 1-bromo-2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propane.

Molecular Properties

Compound Name1-bromo-2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propane
PubChem CID82790057
Molecular FormulaC9H16BrF3O
Molecular Weight277.12 g/mol
Exact Mass276.03
IUPAC Name1-bromo-2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propane
SMILESCC(C)(CBr)COCCCC(F)(F)F
InChIInChI=1S/C9H16BrF3O/c1-8(2,6-10)7-14-5-3-4-9(11,12)13/h3-7H2,1-2H3
InChIKeyKSXNGVSXNBXGSO-UHFFFAOYSA-N
XLogP3.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 53.77
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

1,1,1-trifluoro-4-(4,4,4-trifluorobutoxy)butane
CID 22483429
1-(3-bromo-2,2-dimethylpropoxy)-3,3-dimethylbutane
CID 66234059
2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propanoic acid
CID 82788319
2-(3-bromo-2,2-dimethylpropoxy)ethylcyclopropane
CID 106201186
1-(4,4,4-trifluorobutoxy)heptane
CID 54323453
4,4-bis(bromomethyl)-1-(2,2,2-trifluoroethoxy)heptane
CID 79455454
1-chloro-2,2-dimethyl-5-(2,2,2-trifluoroethoxy)pentane
CID 66059966
[2,3-dimethyl-6-(4,4,4-trifluorobutoxy)hexan-3-yl] acetate
CID 123273899
2-[2-[2-(4,4,4-trifluorobutoxy)ethoxy]ethoxy]ethanol
CID 162536878
N,2,2-trimethyl-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 62723721
2-amino-2-methyl-5-(4,4,4-trifluorobutoxy)pentanoic acid
CID 82792259
9-(4,4,4-trifluorobutoxy)nonan-1-ol
CID 22407961

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propane?
The IUPAC name of 1-bromo-2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propane (CID 82790057) is 1-bromo-2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propane.
What is the SMILES notation for 1-bromo-2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propane?
The canonical SMILES for 1-bromo-2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propane is CC(C)(CBr)COCCCC(F)(F)F.
What is the InChIKey of 1-bromo-2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propane?
The InChIKey is KSXNGVSXNBXGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrF3O/c1-8(2,6-10)7-14-5-3-4-9(11,12)13/h3-7H2,1-2H3.
What are the key properties of 1-bromo-2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propane?
1-bromo-2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propane has a molecular weight of 277.12 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,2-dimethyl-3-(4,4,4-trifluorobutoxy)propane is sourced from PubChem (CID 82790057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).