2-(bromomethyl)-3,3-dimethyl-2-(1,1,1-trifluoropropan-2-yloxy)bicyclo[2.2.1]heptane

C13H20BrF3O — CID 114774562

IUPAC2-(bromomethyl)-3,3-dimethyl-2-(1,1,1-trifluoropropan-2-yloxy)bicyclo[2.2.1]heptane
SMILESCC(OC1(CBr)C2CCC(C2)C1(C)C)C(F)(F)F
InChIInChI=1S/C13H20BrF3O/c1-8(13(15,16)17)18-12(7-14)10-5-4-9(6-10)11(12,2)3/h8-10H,4-7H2,1-3H3
InChIKeyWSSFCMMRGCNHGF-UHFFFAOYSA-N
MW329.20 g/mol
LogP4.54
Rot. Bonds3

About 2-(bromomethyl)-3,3-dimethyl-2-(1,1,1-trifluoropropan-2-yloxy)bicyclo[2.2.1]heptane

2-(bromomethyl)-3,3-dimethyl-2-(1,1,1-trifluoropropan-2-yloxy)bicyclo[2.2.1]heptane (PubChem CID 114774562) has the molecular formula C13H20BrF3O and a molecular weight of 329.20 g/mol. Its IUPAC name is 2-(bromomethyl)-3,3-dimethyl-2-(1,1,1-trifluoropropan-2-yloxy)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(bromomethyl)-3,3-dimethyl-2-(1,1,1-trifluoropropan-2-yloxy)bicyclo[2.2.1]heptane
PubChem CID114774562
Molecular FormulaC13H20BrF3O
Molecular Weight329.20 g/mol
Exact Mass328.06
IUPAC Name2-(bromomethyl)-3,3-dimethyl-2-(1,1,1-trifluoropropan-2-yloxy)bicyclo[2.2.1]heptane
SMILESCC(OC1(CBr)C2CCC(C2)C1(C)C)C(F)(F)F
InChIInChI=1S/C13H20BrF3O/c1-8(13(15,16)17)18-12(7-14)10-5-4-9(6-10)11(12,2)3/h8-10H,4-7H2,1-3H3
InChIKeyWSSFCMMRGCNHGF-UHFFFAOYSA-N
XLogP4.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)-3,3-dimethyl-2-(1,1,1-trifluoropropan-2-yloxy)bicyclo[2.2.1]heptane with MolForge

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Related Compounds

2-(bromomethyl)-3,3-dimethyl-2-(3,3,5-trimethylcyclohexyl)oxybicyclo[2.2.1]heptane
CID 114773325
1-(iodomethyl)-4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexane
CID 114774560
2-cyclobutyloxy-2-(iodomethyl)-3,3-dimethylbicyclo[2.2.1]heptane
CID 114773933
N,2,2-trimethyl-3-(1,1,1-trifluoropropan-2-yloxy)cyclobutan-1-amine
CID 66349872
3,3-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptan-2-ol;methylsilane
CID 123489658
2,2-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)cyclopentan-1-ol
CID 79857746
4-[(4,4-difluoro-2-methyl-3-oxabicyclo[3.2.1]octan-2-yl)oxy]-2-methylhexanenitrile
CID 23405495
4-(2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)cyclohexan-1-ol
CID 72785049
1-cyclopentyl-2-(1,1,1-trifluoropropan-2-yloxy)ethanol
CID 104753734
N-[[4-methyl-1-(1,1,1-trifluoropropan-2-yloxy)cyclohexyl]methyl]propan-1-amine
CID 66275943
2-butan-2-yloxy-2-methylbicyclo[2.2.1]heptane
CID 89448612
(1S,2R,4R)-2-(hydroxymethyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-ol
CID 11008359

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3,3-dimethyl-2-(1,1,1-trifluoropropan-2-yloxy)bicyclo[2.2.1]heptane?
The IUPAC name of 2-(bromomethyl)-3,3-dimethyl-2-(1,1,1-trifluoropropan-2-yloxy)bicyclo[2.2.1]heptane (CID 114774562) is 2-(bromomethyl)-3,3-dimethyl-2-(1,1,1-trifluoropropan-2-yloxy)bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(bromomethyl)-3,3-dimethyl-2-(1,1,1-trifluoropropan-2-yloxy)bicyclo[2.2.1]heptane?
The canonical SMILES for 2-(bromomethyl)-3,3-dimethyl-2-(1,1,1-trifluoropropan-2-yloxy)bicyclo[2.2.1]heptane is CC(OC1(CBr)C2CCC(C2)C1(C)C)C(F)(F)F.
What is the InChIKey of 2-(bromomethyl)-3,3-dimethyl-2-(1,1,1-trifluoropropan-2-yloxy)bicyclo[2.2.1]heptane?
The InChIKey is WSSFCMMRGCNHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrF3O/c1-8(13(15,16)17)18-12(7-14)10-5-4-9(6-10)11(12,2)3/h8-10H,4-7H2,1-3H3.
What are the key properties of 2-(bromomethyl)-3,3-dimethyl-2-(1,1,1-trifluoropropan-2-yloxy)bicyclo[2.2.1]heptane?
2-(bromomethyl)-3,3-dimethyl-2-(1,1,1-trifluoropropan-2-yloxy)bicyclo[2.2.1]heptane has a molecular weight of 329.20 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3,3-dimethyl-2-(1,1,1-trifluoropropan-2-yloxy)bicyclo[2.2.1]heptane is sourced from PubChem (CID 114774562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).