4-(bromomethyl)-1-(2,2,2-trifluoroethoxy)hexane

C9H16BrF3O — CID 66043050

IUPAC4-(bromomethyl)-1-(2,2,2-trifluoroethoxy)hexane
SMILESCCC(CBr)CCCOCC(F)(F)F
InChIInChI=1S/C9H16BrF3O/c1-2-8(6-10)4-3-5-14-7-9(11,12)13/h8H,2-7H2,1H3
InChIKeyNOXGUSMKQOTECD-UHFFFAOYSA-N
MW277.12 g/mol
LogP3.77
Rot. Bonds7

About 4-(bromomethyl)-1-(2,2,2-trifluoroethoxy)hexane

4-(bromomethyl)-1-(2,2,2-trifluoroethoxy)hexane (PubChem CID 66043050) has the molecular formula C9H16BrF3O and a molecular weight of 277.12 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(2,2,2-trifluoroethoxy)hexane.

Molecular Properties

Compound Name4-(bromomethyl)-1-(2,2,2-trifluoroethoxy)hexane
PubChem CID66043050
Molecular FormulaC9H16BrF3O
Molecular Weight277.12 g/mol
Exact Mass276.03
IUPAC Name4-(bromomethyl)-1-(2,2,2-trifluoroethoxy)hexane
SMILESCCC(CBr)CCCOCC(F)(F)F
InChIInChI=1S/C9H16BrF3O/c1-2-8(6-10)4-3-5-14-7-9(11,12)13/h8H,2-7H2,1H3
InChIKeyNOXGUSMKQOTECD-UHFFFAOYSA-N
XLogP3.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(2,2,2-trifluoroethoxy)hexane?
The IUPAC name of 4-(bromomethyl)-1-(2,2,2-trifluoroethoxy)hexane (CID 66043050) is 4-(bromomethyl)-1-(2,2,2-trifluoroethoxy)hexane.
What is the SMILES notation for 4-(bromomethyl)-1-(2,2,2-trifluoroethoxy)hexane?
The canonical SMILES for 4-(bromomethyl)-1-(2,2,2-trifluoroethoxy)hexane is CCC(CBr)CCCOCC(F)(F)F.
What is the InChIKey of 4-(bromomethyl)-1-(2,2,2-trifluoroethoxy)hexane?
The InChIKey is NOXGUSMKQOTECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrF3O/c1-2-8(6-10)4-3-5-14-7-9(11,12)13/h8H,2-7H2,1H3.
What are the key properties of 4-(bromomethyl)-1-(2,2,2-trifluoroethoxy)hexane?
4-(bromomethyl)-1-(2,2,2-trifluoroethoxy)hexane has a molecular weight of 277.12 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(2,2,2-trifluoroethoxy)hexane is sourced from PubChem (CID 66043050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).