methyl 3-amino-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate

C13H10F3NO2S — CID 43155499

IUPACmethyl 3-amino-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2C(F)(F)F)cc1N
InChIInChI=1S/C13H10F3NO2S/c1-19-12(18)11-9(17)6-10(20-11)7-4-2-3-5-8(7)13(14,15)16/h2-6H,17H2,1H3
InChIKeyUXGDMYKRWVRQAW-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.80
Rot. Bonds2

About methyl 3-amino-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate

methyl 3-amino-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate (PubChem CID 43155499) has the molecular formula C13H10F3NO2S and a molecular weight of 301.29 g/mol. Its IUPAC name is methyl 3-amino-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate
PubChem CID43155499
Molecular FormulaC13H10F3NO2S
Molecular Weight301.29 g/mol
Exact Mass301.04
IUPAC Namemethyl 3-amino-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2C(F)(F)F)cc1N
InChIInChI=1S/C13H10F3NO2S/c1-19-12(18)11-9(17)6-10(20-11)7-4-2-3-5-8(7)13(14,15)16/h2-6H,17H2,1H3
InChIKeyUXGDMYKRWVRQAW-UHFFFAOYSA-N
XLogP3.80
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-5-(3-chloro-2-fluorophenyl)thiophene-2-carboxylate
CID 81266303
methyl 3-amino-5-(5-bromo-2-fluorophenyl)thiophene-2-carboxylate
CID 43155528
tert-butyl 3-amino-5-(2-methylsulfanylphenyl)thiophene-2-carboxylate
CID 116687113
methyl 6-amino-5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 134635594
methyl 3-amino-5-(4-iodophenyl)thiophene-2-carboxylate
CID 43155534
methyl 3-amino-5-(2-chloro-6-fluorophenyl)thiophene-2-carboxylate
CID 43155527
methyl 4,5-difluoro-2-[2-(trifluoromethyl)phenyl]benzoate
CID 118846081
methyl 2-bromo-5-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 106510283
methyl 3-amino-5-(5-methylfuran-2-yl)thiophene-2-carboxylate
CID 43155482
methyl 3-amino-5-(4-cyanophenyl)thiophene-2-carboxylate
CID 11994774
methyl 3-amino-5-(4-bromo-3-chlorophenyl)thiophene-2-carboxylate
CID 81294950
methyl 2-(trifluoromethyl)benzoate
CID 2775578

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate (CID 43155499) is methyl 3-amino-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2C(F)(F)F)cc1N.
What is the InChIKey of methyl 3-amino-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate?
The InChIKey is UXGDMYKRWVRQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2S/c1-19-12(18)11-9(17)6-10(20-11)7-4-2-3-5-8(7)13(14,15)16/h2-6H,17H2,1H3.
What are the key properties of methyl 3-amino-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate?
methyl 3-amino-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate has a molecular weight of 301.29 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 43155499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).