2-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]bicyclo[2.2.1]heptane

C15H16BrF3O2 — CID 102714629

IUPAC2-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]bicyclo[2.2.1]heptane
SMILESFC(F)(F)Oc1ccc(OCC2CC3CCC2C3)cc1Br
InChIInChI=1S/C15H16BrF3O2/c16-13-7-12(3-4-14(13)21-15(17,18)19)20-8-11-6-9-1-2-10(11)5-9/h3-4,7,9-11H,1-2,5-6,8H2
InChIKeyHDRVHOVICUIRIF-UHFFFAOYSA-N
MW365.19 g/mol
LogP5.16
Rot. Bonds4

About 2-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]bicyclo[2.2.1]heptane

2-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]bicyclo[2.2.1]heptane (PubChem CID 102714629) has the molecular formula C15H16BrF3O2 and a molecular weight of 365.19 g/mol. Its IUPAC name is 2-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]bicyclo[2.2.1]heptane
PubChem CID102714629
Molecular FormulaC15H16BrF3O2
Molecular Weight365.19 g/mol
Exact Mass364.03
IUPAC Name2-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]bicyclo[2.2.1]heptane
SMILESFC(F)(F)Oc1ccc(OCC2CC3CCC2C3)cc1Br
InChIInChI=1S/C15H16BrF3O2/c16-13-7-12(3-4-14(13)21-15(17,18)19)20-8-11-6-9-1-2-10(11)5-9/h3-4,7,9-11H,1-2,5-6,8H2
InChIKeyHDRVHOVICUIRIF-UHFFFAOYSA-N
XLogP5.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.19
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]oxane
CID 102674570
2-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromophenyl]ethanamine
CID 79563052
5-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]-2,2-dimethyloxolane
CID 102714672
N-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]cyclopentanamine
CID 102715022
2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethanol
CID 102674568
4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-fluorobenzenesulfonamide
CID 79558786
3-[3-bromo-4-(trifluoromethoxy)phenoxy]propan-1-ol
CID 102674553
1-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromophenyl]butan-2-amine
CID 79562862
3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromophenyl]prop-2-enoic acid
CID 79563441
2-bromo-4-(2-butoxyethoxy)-1-(trifluoromethoxy)benzene
CID 102714755
1-[2-(2-bicyclo[2.2.1]heptanylmethoxy)-5-methoxyphenyl]-N-methylmethanamine
CID 79554576
N-[3-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-methylpropyl]cyclopropanamine
CID 102714913

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]bicyclo[2.2.1]heptane (CID 102714629) is 2-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]bicyclo[2.2.1]heptane is FC(F)(F)Oc1ccc(OCC2CC3CCC2C3)cc1Br.
What is the InChIKey of 2-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]bicyclo[2.2.1]heptane?
The InChIKey is HDRVHOVICUIRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF3O2/c16-13-7-12(3-4-14(13)21-15(17,18)19)20-8-11-6-9-1-2-10(11)5-9/h3-4,7,9-11H,1-2,5-6,8H2.
What are the key properties of 2-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]bicyclo[2.2.1]heptane?
2-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]bicyclo[2.2.1]heptane has a molecular weight of 365.19 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 102714629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).