3-(2,6-dibromophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol

C16H13Br2F3O — CID 59009919

IUPAC3-(2,6-dibromophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol
SMILESOC(CCc1c(Br)cccc1Br)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13Br2F3O/c17-13-5-2-6-14(18)12(13)7-8-15(22)10-3-1-4-11(9-10)16(19,20)21/h1-6,9,15,22H,7-8H2
InChIKeyBZTMGGAGPWCNRK-UHFFFAOYSA-N
MW438.08 g/mol
LogP5.90
Rot. Bonds4

About 3-(2,6-dibromophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol

3-(2,6-dibromophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol (PubChem CID 59009919) has the molecular formula C16H13Br2F3O and a molecular weight of 438.08 g/mol. Its IUPAC name is 3-(2,6-dibromophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol.

Molecular Properties

Compound Name3-(2,6-dibromophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol
PubChem CID59009919
Molecular FormulaC16H13Br2F3O
Molecular Weight438.08 g/mol
Exact Mass435.93
IUPAC Name3-(2,6-dibromophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol
SMILESOC(CCc1c(Br)cccc1Br)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13Br2F3O/c17-13-5-2-6-14(18)12(13)7-8-15(22)10-3-1-4-11(9-10)16(19,20)21/h1-6,9,15,22H,7-8H2
InChIKeyBZTMGGAGPWCNRK-UHFFFAOYSA-N
XLogP5.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.08
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dibromophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol?
The IUPAC name of 3-(2,6-dibromophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol (CID 59009919) is 3-(2,6-dibromophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol.
What is the SMILES notation for 3-(2,6-dibromophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol?
The canonical SMILES for 3-(2,6-dibromophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol is OC(CCc1c(Br)cccc1Br)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(2,6-dibromophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol?
The InChIKey is BZTMGGAGPWCNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2F3O/c17-13-5-2-6-14(18)12(13)7-8-15(22)10-3-1-4-11(9-10)16(19,20)21/h1-6,9,15,22H,7-8H2.
What are the key properties of 3-(2,6-dibromophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol?
3-(2,6-dibromophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol has a molecular weight of 438.08 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dibromophenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-ol is sourced from PubChem (CID 59009919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).