1-(bromomethyl)-4-tert-butyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane

C14H24BrF3O — CID 66277238

IUPAC1-(bromomethyl)-4-tert-butyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane
SMILESCC(OC1(CBr)CCC(C(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C14H24BrF3O/c1-10(14(16,17)18)19-13(9-15)7-5-11(6-8-13)12(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyVVYDZEUBRIYNHT-UHFFFAOYSA-N
MW345.24 g/mol
LogP5.32
Rot. Bonds3

About 1-(bromomethyl)-4-tert-butyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane

1-(bromomethyl)-4-tert-butyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane (PubChem CID 66277238) has the molecular formula C14H24BrF3O and a molecular weight of 345.24 g/mol. Its IUPAC name is 1-(bromomethyl)-4-tert-butyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-4-tert-butyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane
PubChem CID66277238
Molecular FormulaC14H24BrF3O
Molecular Weight345.24 g/mol
Exact Mass344.10
IUPAC Name1-(bromomethyl)-4-tert-butyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane
SMILESCC(OC1(CBr)CCC(C(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C14H24BrF3O/c1-10(14(16,17)18)19-13(9-15)7-5-11(6-8-13)12(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyVVYDZEUBRIYNHT-UHFFFAOYSA-N
XLogP5.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.24
LogP ≤ 55.32
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-(bromomethyl)-4-tert-butyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane?
The IUPAC name of 1-(bromomethyl)-4-tert-butyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane (CID 66277238) is 1-(bromomethyl)-4-tert-butyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane.
What is the SMILES notation for 1-(bromomethyl)-4-tert-butyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane?
The canonical SMILES for 1-(bromomethyl)-4-tert-butyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane is CC(OC1(CBr)CCC(C(C)(C)C)CC1)C(F)(F)F.
What is the InChIKey of 1-(bromomethyl)-4-tert-butyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane?
The InChIKey is VVYDZEUBRIYNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrF3O/c1-10(14(16,17)18)19-13(9-15)7-5-11(6-8-13)12(2,3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of 1-(bromomethyl)-4-tert-butyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane?
1-(bromomethyl)-4-tert-butyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane has a molecular weight of 345.24 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-tert-butyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane is sourced from PubChem (CID 66277238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).