N,N-diethylethanamine;5-(trifluoromethyl)thiophene-2-carboxylic acid

C12H18F3NO2S — CID 174935437

IUPACN,N-diethylethanamine;5-(trifluoromethyl)thiophene-2-carboxylic acid
SMILESCCN(CC)CC.O=C(O)c1ccc(C(F)(F)F)s1
InChIInChI=1S/C6H3F3O2S.C6H15N/c7-6(8,9)4-2-1-3(12-4)5(10)11;1-4-7(5-2)6-3/h1-2H,(H,10,11);4-6H2,1-3H3
InChIKeyBBMFWKOLKXRJQT-UHFFFAOYSA-N
MW297.34 g/mol
LogP3.81
Rot. Bonds4

About N,N-diethylethanamine;5-(trifluoromethyl)thiophene-2-carboxylic acid

N,N-diethylethanamine;5-(trifluoromethyl)thiophene-2-carboxylic acid (PubChem CID 174935437) has the molecular formula C12H18F3NO2S and a molecular weight of 297.34 g/mol. Its IUPAC name is N,N-diethylethanamine;5-(trifluoromethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;5-(trifluoromethyl)thiophene-2-carboxylic acid
PubChem CID174935437
Molecular FormulaC12H18F3NO2S
Molecular Weight297.34 g/mol
Exact Mass297.10
IUPAC NameN,N-diethylethanamine;5-(trifluoromethyl)thiophene-2-carboxylic acid
SMILESCCN(CC)CC.O=C(O)c1ccc(C(F)(F)F)s1
InChIInChI=1S/C6H3F3O2S.C6H15N/c7-6(8,9)4-2-1-3(12-4)5(10)11;1-4-7(5-2)6-3/h1-2H,(H,10,11);4-6H2,1-3H3
InChIKeyBBMFWKOLKXRJQT-UHFFFAOYSA-N
XLogP3.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;5-(trifluoromethyl)thiophene-2-carboxylic acid?
The IUPAC name of N,N-diethylethanamine;5-(trifluoromethyl)thiophene-2-carboxylic acid (CID 174935437) is N,N-diethylethanamine;5-(trifluoromethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for N,N-diethylethanamine;5-(trifluoromethyl)thiophene-2-carboxylic acid?
The canonical SMILES for N,N-diethylethanamine;5-(trifluoromethyl)thiophene-2-carboxylic acid is CCN(CC)CC.O=C(O)c1ccc(C(F)(F)F)s1.
What is the InChIKey of N,N-diethylethanamine;5-(trifluoromethyl)thiophene-2-carboxylic acid?
The InChIKey is BBMFWKOLKXRJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3O2S.C6H15N/c7-6(8,9)4-2-1-3(12-4)5(10)11;1-4-7(5-2)6-3/h1-2H,(H,10,11);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;5-(trifluoromethyl)thiophene-2-carboxylic acid?
N,N-diethylethanamine;5-(trifluoromethyl)thiophene-2-carboxylic acid has a molecular weight of 297.34 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;5-(trifluoromethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 174935437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).