N-[[5-methyl-4-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]ethanamine

C11H16F3NOS — CID 80728558

IUPACN-[[5-methyl-4-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]ethanamine
SMILESCCNCc1cc(COCC(F)(F)F)c(C)s1
InChIInChI=1S/C11H16F3NOS/c1-3-15-5-10-4-9(8(2)17-10)6-16-7-11(12,13)14/h4,15H,3,5-7H2,1-2H3
InChIKeyLDQRBFFVAGRUJQ-UHFFFAOYSA-N
MW267.32 g/mol
LogP3.24
Rot. Bonds6

About N-[[5-methyl-4-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]ethanamine

N-[[5-methyl-4-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]ethanamine (PubChem CID 80728558) has the molecular formula C11H16F3NOS and a molecular weight of 267.32 g/mol. Its IUPAC name is N-[[5-methyl-4-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-methyl-4-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]ethanamine
PubChem CID80728558
Molecular FormulaC11H16F3NOS
Molecular Weight267.32 g/mol
Exact Mass267.09
IUPAC NameN-[[5-methyl-4-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]ethanamine
SMILESCCNCc1cc(COCC(F)(F)F)c(C)s1
InChIInChI=1S/C11H16F3NOS/c1-3-15-5-10-4-9(8(2)17-10)6-16-7-11(12,13)14/h4,15H,3,5-7H2,1-2H3
InChIKeyLDQRBFFVAGRUJQ-UHFFFAOYSA-N
XLogP3.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-4-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-methyl-4-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]ethanamine (CID 80728558) is N-[[5-methyl-4-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-methyl-4-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-methyl-4-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]ethanamine is CCNCc1cc(COCC(F)(F)F)c(C)s1.
What is the InChIKey of N-[[5-methyl-4-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]ethanamine?
The InChIKey is LDQRBFFVAGRUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NOS/c1-3-15-5-10-4-9(8(2)17-10)6-16-7-11(12,13)14/h4,15H,3,5-7H2,1-2H3.
What are the key properties of N-[[5-methyl-4-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]ethanamine?
N-[[5-methyl-4-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]ethanamine has a molecular weight of 267.32 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-4-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 80728558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).