1-bromo-5-(2,2,2-trifluoroethoxy)pentane

C7H12BrF3O — CID 62605135

IUPAC1-bromo-5-(2,2,2-trifluoroethoxy)pentane
SMILESFC(F)(F)COCCCCCBr
InChIInChI=1S/C7H12BrF3O/c8-4-2-1-3-5-12-6-7(9,10)11/h1-6H2
InChIKeyNIDOIOOYUQCMQV-UHFFFAOYSA-N
MW249.07 g/mol
LogP3.13
Rot. Bonds6

About 1-bromo-5-(2,2,2-trifluoroethoxy)pentane

1-bromo-5-(2,2,2-trifluoroethoxy)pentane (PubChem CID 62605135) has the molecular formula C7H12BrF3O and a molecular weight of 249.07 g/mol. Its IUPAC name is 1-bromo-5-(2,2,2-trifluoroethoxy)pentane.

Molecular Properties

Compound Name1-bromo-5-(2,2,2-trifluoroethoxy)pentane
PubChem CID62605135
Molecular FormulaC7H12BrF3O
Molecular Weight249.07 g/mol
Exact Mass248.00
IUPAC Name1-bromo-5-(2,2,2-trifluoroethoxy)pentane
SMILESFC(F)(F)COCCCCCBr
InChIInChI=1S/C7H12BrF3O/c8-4-2-1-3-5-12-6-7(9,10)11/h1-6H2
InChIKeyNIDOIOOYUQCMQV-UHFFFAOYSA-N
XLogP3.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.07
LogP ≤ 53.13
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-Bromo-4-[(1,1,1,2,3,3,3-heptafluoropropan-2-yl)oxy]butane
CID 53428088
1,2-Dibromo-6,6,7,7,8,8,9,9-octafluoro-4-oxa-nonane
CID 129766666
1-Bromo-5-(2-fluoroethoxy)pentane
CID 10889229
6-(3-Bromopropoxy)-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane
CID 21225384
1-(6-Bromohexoxy)-1,2,2,3,3,4,4,5,5,6,6-undecafluorohexane
CID 21225393
1-Bromo-3-(2,2,2-trifluoroethoxy)propane
CID 43135433
1-Bromo-4-(2,2,2-trifluoroethoxy)butane
CID 43165182
1-Bromo-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)pentane
CID 54317384
1-Bromo-4-trifluoromethoxybutane
CID 58219573
1-Bromo-5-(trifluoromethoxy)pentane
CID 59745714
2-Bromo-3-fluorooxane
CID 132120362
(1S)-1-bromo-1-(2,2,2-trifluoroethoxy)propane
CID 135290113

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(2,2,2-trifluoroethoxy)pentane?
The IUPAC name of 1-bromo-5-(2,2,2-trifluoroethoxy)pentane (CID 62605135) is 1-bromo-5-(2,2,2-trifluoroethoxy)pentane.
What is the SMILES notation for 1-bromo-5-(2,2,2-trifluoroethoxy)pentane?
The canonical SMILES for 1-bromo-5-(2,2,2-trifluoroethoxy)pentane is FC(F)(F)COCCCCCBr.
What is the InChIKey of 1-bromo-5-(2,2,2-trifluoroethoxy)pentane?
The InChIKey is NIDOIOOYUQCMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrF3O/c8-4-2-1-3-5-12-6-7(9,10)11/h1-6H2.
What are the key properties of 1-bromo-5-(2,2,2-trifluoroethoxy)pentane?
1-bromo-5-(2,2,2-trifluoroethoxy)pentane has a molecular weight of 249.07 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(2,2,2-trifluoroethoxy)pentane is sourced from PubChem (CID 62605135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).