1-bromo-4-(3,3,3-trifluoro-2-methoxypropyl)cyclohexane

C10H16BrF3O — CID 84739226

IUPAC1-bromo-4-(3,3,3-trifluoro-2-methoxypropyl)cyclohexane
SMILESCOC(CC1CCC(Br)CC1)C(F)(F)F
InChIInChI=1S/C10H16BrF3O/c1-15-9(10(12,13)14)6-7-2-4-8(11)5-3-7/h7-9H,2-6H2,1H3
InChIKeyDQTRMQMATNLWHE-UHFFFAOYSA-N
MW289.13 g/mol
LogP3.91
Rot. Bonds3

About 1-bromo-4-(3,3,3-trifluoro-2-methoxypropyl)cyclohexane

1-bromo-4-(3,3,3-trifluoro-2-methoxypropyl)cyclohexane (PubChem CID 84739226) has the molecular formula C10H16BrF3O and a molecular weight of 289.13 g/mol. Its IUPAC name is 1-bromo-4-(3,3,3-trifluoro-2-methoxypropyl)cyclohexane.

Molecular Properties

Compound Name1-bromo-4-(3,3,3-trifluoro-2-methoxypropyl)cyclohexane
PubChem CID84739226
Molecular FormulaC10H16BrF3O
Molecular Weight289.13 g/mol
Exact Mass288.03
IUPAC Name1-bromo-4-(3,3,3-trifluoro-2-methoxypropyl)cyclohexane
SMILESCOC(CC1CCC(Br)CC1)C(F)(F)F
InChIInChI=1S/C10H16BrF3O/c1-15-9(10(12,13)14)6-7-2-4-8(11)5-3-7/h7-9H,2-6H2,1H3
InChIKeyDQTRMQMATNLWHE-UHFFFAOYSA-N
XLogP3.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(3,3,3-trifluoro-2-methoxypropyl)cyclohexane?
The IUPAC name of 1-bromo-4-(3,3,3-trifluoro-2-methoxypropyl)cyclohexane (CID 84739226) is 1-bromo-4-(3,3,3-trifluoro-2-methoxypropyl)cyclohexane.
What is the SMILES notation for 1-bromo-4-(3,3,3-trifluoro-2-methoxypropyl)cyclohexane?
The canonical SMILES for 1-bromo-4-(3,3,3-trifluoro-2-methoxypropyl)cyclohexane is COC(CC1CCC(Br)CC1)C(F)(F)F.
What is the InChIKey of 1-bromo-4-(3,3,3-trifluoro-2-methoxypropyl)cyclohexane?
The InChIKey is DQTRMQMATNLWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrF3O/c1-15-9(10(12,13)14)6-7-2-4-8(11)5-3-7/h7-9H,2-6H2,1H3.
What are the key properties of 1-bromo-4-(3,3,3-trifluoro-2-methoxypropyl)cyclohexane?
1-bromo-4-(3,3,3-trifluoro-2-methoxypropyl)cyclohexane has a molecular weight of 289.13 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(3,3,3-trifluoro-2-methoxypropyl)cyclohexane is sourced from PubChem (CID 84739226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).