methyl 4-bromo-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate

C9H7BrF3NO3S — CID 71914195

IUPACmethyl 4-bromo-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(Br)c(NC(=O)CC(F)(F)F)s1
InChIInChI=1S/C9H7BrF3NO3S/c1-17-8(16)5-2-4(10)7(18-5)14-6(15)3-9(11,12)13/h2H,3H2,1H3,(H,14,15)
InChIKeyGIMWSJUDJAMWEC-UHFFFAOYSA-N
MW346.12 g/mol
LogP3.19
Rot. Bonds3

About methyl 4-bromo-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate

methyl 4-bromo-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate (PubChem CID 71914195) has the molecular formula C9H7BrF3NO3S and a molecular weight of 346.12 g/mol. Its IUPAC name is methyl 4-bromo-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate
PubChem CID71914195
Molecular FormulaC9H7BrF3NO3S
Molecular Weight346.12 g/mol
Exact Mass344.93
IUPAC Namemethyl 4-bromo-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(Br)c(NC(=O)CC(F)(F)F)s1
InChIInChI=1S/C9H7BrF3NO3S/c1-17-8(16)5-2-4(10)7(18-5)14-6(15)3-9(11,12)13/h2H,3H2,1H3,(H,14,15)
InChIKeyGIMWSJUDJAMWEC-UHFFFAOYSA-N
XLogP3.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.12
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 4-bromo-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate (CID 71914195) is methyl 4-bromo-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-bromo-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate is COC(=O)c1cc(Br)c(NC(=O)CC(F)(F)F)s1.
What is the InChIKey of methyl 4-bromo-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate?
The InChIKey is GIMWSJUDJAMWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO3S/c1-17-8(16)5-2-4(10)7(18-5)14-6(15)3-9(11,12)13/h2H,3H2,1H3,(H,14,15).
What are the key properties of methyl 4-bromo-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate?
methyl 4-bromo-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate has a molecular weight of 346.12 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate is sourced from PubChem (CID 71914195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).