1-(bromomethyl)-4-tert-butyl-1-(3,3,3-trifluoropropoxy)cyclohexane

C14H24BrF3O — CID 82958150

IUPAC1-(bromomethyl)-4-tert-butyl-1-(3,3,3-trifluoropropoxy)cyclohexane
SMILESCC(C)(C)C1CCC(CBr)(OCCC(F)(F)F)CC1
InChIInChI=1S/C14H24BrF3O/c1-12(2,3)11-4-6-13(10-15,7-5-11)19-9-8-14(16,17)18/h11H,4-10H2,1-3H3
InChIKeyWCKGRKDRLBTKGD-UHFFFAOYSA-N
MW345.24 g/mol
LogP5.33
Rot. Bonds4

About 1-(bromomethyl)-4-tert-butyl-1-(3,3,3-trifluoropropoxy)cyclohexane

1-(bromomethyl)-4-tert-butyl-1-(3,3,3-trifluoropropoxy)cyclohexane (PubChem CID 82958150) has the molecular formula C14H24BrF3O and a molecular weight of 345.24 g/mol. Its IUPAC name is 1-(bromomethyl)-4-tert-butyl-1-(3,3,3-trifluoropropoxy)cyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-4-tert-butyl-1-(3,3,3-trifluoropropoxy)cyclohexane
PubChem CID82958150
Molecular FormulaC14H24BrF3O
Molecular Weight345.24 g/mol
Exact Mass344.10
IUPAC Name1-(bromomethyl)-4-tert-butyl-1-(3,3,3-trifluoropropoxy)cyclohexane
SMILESCC(C)(C)C1CCC(CBr)(OCCC(F)(F)F)CC1
InChIInChI=1S/C14H24BrF3O/c1-12(2,3)11-4-6-13(10-15,7-5-11)19-9-8-14(16,17)18/h11H,4-10H2,1-3H3
InChIKeyWCKGRKDRLBTKGD-UHFFFAOYSA-N
XLogP5.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.24
LogP ≤ 55.33
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-(3,3,3-trifluoropropoxy)cyclohexane?
The IUPAC name of 1-(bromomethyl)-4-tert-butyl-1-(3,3,3-trifluoropropoxy)cyclohexane (CID 82958150) is 1-(bromomethyl)-4-tert-butyl-1-(3,3,3-trifluoropropoxy)cyclohexane.
What is the SMILES notation for 1-(bromomethyl)-4-tert-butyl-1-(3,3,3-trifluoropropoxy)cyclohexane?
The canonical SMILES for 1-(bromomethyl)-4-tert-butyl-1-(3,3,3-trifluoropropoxy)cyclohexane is CC(C)(C)C1CCC(CBr)(OCCC(F)(F)F)CC1.
What is the InChIKey of 1-(bromomethyl)-4-tert-butyl-1-(3,3,3-trifluoropropoxy)cyclohexane?
The InChIKey is WCKGRKDRLBTKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrF3O/c1-12(2,3)11-4-6-13(10-15,7-5-11)19-9-8-14(16,17)18/h11H,4-10H2,1-3H3.
What are the key properties of 1-(bromomethyl)-4-tert-butyl-1-(3,3,3-trifluoropropoxy)cyclohexane?
1-(bromomethyl)-4-tert-butyl-1-(3,3,3-trifluoropropoxy)cyclohexane has a molecular weight of 345.24 g/mol, XLogP of 5.33, 4 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-(3,3,3-trifluoropropoxy)cyclohexane is sourced from PubChem (CID 82958150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).