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

C12H10F3NO2S — CID 135381428

IUPAC2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethylcarbamic acid
SMILESO=C(O)NCCc1cc(C(F)(F)F)c2sccc2c1
InChIInChI=1S/C12H10F3NO2S/c13-12(14,15)9-6-7(1-3-16-11(17)18)5-8-2-4-19-10(8)9/h2,4-6,16H,1,3H2,(H,17,18)
InChIKeyPFTGRAVRRGXYFG-UHFFFAOYSA-N
MW289.28 g/mol
LogP3.73
Rot. Bonds3

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

2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethylcarbamic acid (PubChem CID 135381428) has the molecular formula C12H10F3NO2S and a molecular weight of 289.28 g/mol. Its IUPAC name is 2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethylcarbamic acid
PubChem CID135381428
Molecular FormulaC12H10F3NO2S
Molecular Weight289.28 g/mol
Exact Mass289.04
IUPAC Name2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethylcarbamic acid
SMILESO=C(O)NCCc1cc(C(F)(F)F)c2sccc2c1
InChIInChI=1S/C12H10F3NO2S/c13-12(14,15)9-6-7(1-3-16-11(17)18)5-8-2-4-19-10(8)9/h2,4-6,16H,1,3H2,(H,17,18)
InChIKeyPFTGRAVRRGXYFG-UHFFFAOYSA-N
XLogP3.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

S22153
CID 9816339
1-[2-(5-Ethyl-1-benzothiophen-3-yl)ethyl]-3-methylurea
CID 21469690
N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]propanamide
CID 21469691
1-[2-(5-Ethyl-1-benzothiophen-3-yl)ethyl]-3-propylurea
CID 21469693
N-methyl-2-(5-methyl-1-benzothien-3-yl)ethanamine
CID 31579
N-[2-(5-ethyl-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide
CID 21469694
Ethyl 2-(5-fluorobenzo[b]thiophen-2-yl)ethylcarbamate
CID 66803935
[2-(5-Fluoro-benzo[b]thiophen-3-yl)-ethyl]-carbamic acid ethyl ester
CID 89964025
2-(2-Cyano-5-fluoro-7-methyl-1-benzothiophen-3-yl)ethylcarbamic acid
CID 135380242
2-(6-Fluoro-1-benzothiophen-4-yl)ethylcarbamic acid
CID 135380973
2-[7-(Trifluoromethyl)-1-benzothiophen-5-yl]ethanamine;hydrochloride
CID 135381114
2-[7-(Trifluoromethyl)-1-benzothiophen-5-yl]ethanamine
CID 135381115

Frequently Asked Questions

What is the IUPAC name of 2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethylcarbamic acid?
The IUPAC name of 2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethylcarbamic acid (CID 135381428) is 2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethylcarbamic acid?
The canonical SMILES for 2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethylcarbamic acid is O=C(O)NCCc1cc(C(F)(F)F)c2sccc2c1.
What is the InChIKey of 2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethylcarbamic acid?
The InChIKey is PFTGRAVRRGXYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2S/c13-12(14,15)9-6-7(1-3-16-11(17)18)5-8-2-4-19-10(8)9/h2,4-6,16H,1,3H2,(H,17,18).
What are the key properties of 2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethylcarbamic acid?
2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethylcarbamic acid has a molecular weight of 289.28 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(trifluoromethyl)-1-benzothiophen-5-yl]ethylcarbamic acid is sourced from PubChem (CID 135381428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).