2-[(3-bromophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

C17H23BrO — CID 115401415

IUPAC2-[(3-bromophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC12CCC(C1)C(C)(C)C2(O)Cc1cccc(Br)c1
InChIInChI=1S/C17H23BrO/c1-15(2)13-7-8-16(3,11-13)17(15,19)10-12-5-4-6-14(18)9-12/h4-6,9,13,19H,7-8,10-11H2,1-3H3
InChIKeyCRPXBQKJINIJMR-UHFFFAOYSA-N
MW323.27 g/mol
LogP4.57
Rot. Bonds2

About 2-[(3-bromophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

2-[(3-bromophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 115401415) has the molecular formula C17H23BrO and a molecular weight of 323.27 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID115401415
Molecular FormulaC17H23BrO
Molecular Weight323.27 g/mol
Exact Mass322.09
IUPAC Name2-[(3-bromophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCC12CCC(C1)C(C)(C)C2(O)Cc1cccc(Br)c1
InChIInChI=1S/C17H23BrO/c1-15(2)13-7-8-16(3,11-13)17(15,19)10-12-5-4-6-14(18)9-12/h4-6,9,13,19H,7-8,10-11H2,1-3H3
InChIKeyCRPXBQKJINIJMR-UHFFFAOYSA-N
XLogP4.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of 2-[(3-bromophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol (CID 115401415) is 2-[(3-bromophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol is CC12CCC(C1)C(C)(C)C2(O)Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is CRPXBQKJINIJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO/c1-15(2)13-7-8-16(3,11-13)17(15,19)10-12-5-4-6-14(18)9-12/h4-6,9,13,19H,7-8,10-11H2,1-3H3.
What are the key properties of 2-[(3-bromophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
2-[(3-bromophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 323.27 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 115401415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).