[5-bromo-7-(trifluoromethyl)-1-benzothiophen-2-yl]-methylcarbamic acid

C11H7BrF3NO2S — CID 121415216

IUPAC[5-bromo-7-(trifluoromethyl)-1-benzothiophen-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cc2cc(Br)cc(C(F)(F)F)c2s1
InChIInChI=1S/C11H7BrF3NO2S/c1-16(10(17)18)8-3-5-2-6(12)4-7(9(5)19-8)11(13,14)15/h2-4H,1H3,(H,17,18)
InChIKeyPADHVBWZLNLMOU-UHFFFAOYSA-N
MW354.15 g/mol
LogP4.80
Rot. Bonds1

About [5-bromo-7-(trifluoromethyl)-1-benzothiophen-2-yl]-methylcarbamic acid

[5-bromo-7-(trifluoromethyl)-1-benzothiophen-2-yl]-methylcarbamic acid (PubChem CID 121415216) has the molecular formula C11H7BrF3NO2S and a molecular weight of 354.15 g/mol. Its IUPAC name is [5-bromo-7-(trifluoromethyl)-1-benzothiophen-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[5-bromo-7-(trifluoromethyl)-1-benzothiophen-2-yl]-methylcarbamic acid
PubChem CID121415216
Molecular FormulaC11H7BrF3NO2S
Molecular Weight354.15 g/mol
Exact Mass352.93
IUPAC Name[5-bromo-7-(trifluoromethyl)-1-benzothiophen-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1cc2cc(Br)cc(C(F)(F)F)c2s1
InChIInChI=1S/C11H7BrF3NO2S/c1-16(10(17)18)8-3-5-2-6(12)4-7(9(5)19-8)11(13,14)15/h2-4H,1H3,(H,17,18)
InChIKeyPADHVBWZLNLMOU-UHFFFAOYSA-N
XLogP4.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.15
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-7-(trifluoromethyl)-1-benzothiophen-2-yl]-methylcarbamic acid?
The IUPAC name of [5-bromo-7-(trifluoromethyl)-1-benzothiophen-2-yl]-methylcarbamic acid (CID 121415216) is [5-bromo-7-(trifluoromethyl)-1-benzothiophen-2-yl]-methylcarbamic acid.
What is the SMILES notation for [5-bromo-7-(trifluoromethyl)-1-benzothiophen-2-yl]-methylcarbamic acid?
The canonical SMILES for [5-bromo-7-(trifluoromethyl)-1-benzothiophen-2-yl]-methylcarbamic acid is CN(C(=O)O)c1cc2cc(Br)cc(C(F)(F)F)c2s1.
What is the InChIKey of [5-bromo-7-(trifluoromethyl)-1-benzothiophen-2-yl]-methylcarbamic acid?
The InChIKey is PADHVBWZLNLMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3NO2S/c1-16(10(17)18)8-3-5-2-6(12)4-7(9(5)19-8)11(13,14)15/h2-4H,1H3,(H,17,18).
What are the key properties of [5-bromo-7-(trifluoromethyl)-1-benzothiophen-2-yl]-methylcarbamic acid?
[5-bromo-7-(trifluoromethyl)-1-benzothiophen-2-yl]-methylcarbamic acid has a molecular weight of 354.15 g/mol, XLogP of 4.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-7-(trifluoromethyl)-1-benzothiophen-2-yl]-methylcarbamic acid is sourced from PubChem (CID 121415216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).