1-(1-bromo-4-methoxynaphthalen-2-yl)-2,2,2-trifluoroethanol

C13H10BrF3O2 — CID 162734619

IUPAC1-(1-bromo-4-methoxynaphthalen-2-yl)-2,2,2-trifluoroethanol
SMILESCOc1cc(C(O)C(F)(F)F)c(Br)c2ccccc12
InChIInChI=1S/C13H10BrF3O2/c1-19-10-6-9(12(18)13(15,16)17)11(14)8-5-3-2-4-7(8)10/h2-6,12,18H,1H3
InChIKeyFZTNBEAAIIRVAJ-UHFFFAOYSA-N
MW335.12 g/mol
LogP4.21
Rot. Bonds2

About 1-(1-bromo-4-methoxynaphthalen-2-yl)-2,2,2-trifluoroethanol

1-(1-bromo-4-methoxynaphthalen-2-yl)-2,2,2-trifluoroethanol (PubChem CID 162734619) has the molecular formula C13H10BrF3O2 and a molecular weight of 335.12 g/mol. Its IUPAC name is 1-(1-bromo-4-methoxynaphthalen-2-yl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(1-bromo-4-methoxynaphthalen-2-yl)-2,2,2-trifluoroethanol
PubChem CID162734619
Molecular FormulaC13H10BrF3O2
Molecular Weight335.12 g/mol
Exact Mass333.98
IUPAC Name1-(1-bromo-4-methoxynaphthalen-2-yl)-2,2,2-trifluoroethanol
SMILESCOc1cc(C(O)C(F)(F)F)c(Br)c2ccccc12
InChIInChI=1S/C13H10BrF3O2/c1-19-10-6-9(12(18)13(15,16)17)11(14)8-5-3-2-4-7(8)10/h2-6,12,18H,1H3
InChIKeyFZTNBEAAIIRVAJ-UHFFFAOYSA-N
XLogP4.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.12
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-4-methoxynaphthalen-2-yl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(1-bromo-4-methoxynaphthalen-2-yl)-2,2,2-trifluoroethanol (CID 162734619) is 1-(1-bromo-4-methoxynaphthalen-2-yl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(1-bromo-4-methoxynaphthalen-2-yl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(1-bromo-4-methoxynaphthalen-2-yl)-2,2,2-trifluoroethanol is COc1cc(C(O)C(F)(F)F)c(Br)c2ccccc12.
What is the InChIKey of 1-(1-bromo-4-methoxynaphthalen-2-yl)-2,2,2-trifluoroethanol?
The InChIKey is FZTNBEAAIIRVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3O2/c1-19-10-6-9(12(18)13(15,16)17)11(14)8-5-3-2-4-7(8)10/h2-6,12,18H,1H3.
What are the key properties of 1-(1-bromo-4-methoxynaphthalen-2-yl)-2,2,2-trifluoroethanol?
1-(1-bromo-4-methoxynaphthalen-2-yl)-2,2,2-trifluoroethanol has a molecular weight of 335.12 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-4-methoxynaphthalen-2-yl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 162734619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).