1-(bromomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane

C11H18BrF3O — CID 66276158

IUPAC1-(bromomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane
SMILESCC1CCC(CBr)(OC(C)C(F)(F)F)CC1
InChIInChI=1S/C11H18BrF3O/c1-8-3-5-10(7-12,6-4-8)16-9(2)11(13,14)15/h8-9H,3-7H2,1-2H3
InChIKeyVVWZDNDLLPPOFP-UHFFFAOYSA-N
MW303.16 g/mol
LogP4.30
Rot. Bonds3

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

1-(bromomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane (PubChem CID 66276158) has the molecular formula C11H18BrF3O and a molecular weight of 303.16 g/mol. Its IUPAC name is 1-(bromomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane.

Molecular Properties

Compound Name1-(bromomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane
PubChem CID66276158
Molecular FormulaC11H18BrF3O
Molecular Weight303.16 g/mol
Exact Mass302.05
IUPAC Name1-(bromomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane
SMILESCC1CCC(CBr)(OC(C)C(F)(F)F)CC1
InChIInChI=1S/C11H18BrF3O/c1-8-3-5-10(7-12,6-4-8)16-9(2)11(13,14)15/h8-9H,3-7H2,1-2H3
InChIKeyVVWZDNDLLPPOFP-UHFFFAOYSA-N
XLogP4.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane?
The IUPAC name of 1-(bromomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane (CID 66276158) is 1-(bromomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane.
What is the SMILES notation for 1-(bromomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane?
The canonical SMILES for 1-(bromomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane is CC1CCC(CBr)(OC(C)C(F)(F)F)CC1.
What is the InChIKey of 1-(bromomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane?
The InChIKey is VVWZDNDLLPPOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrF3O/c1-8-3-5-10(7-12,6-4-8)16-9(2)11(13,14)15/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-(bromomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane?
1-(bromomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane has a molecular weight of 303.16 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane is sourced from PubChem (CID 66276158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).