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

C12H18F3NOS — CID 80728557

IUPACN-[[5-methyl-4-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]propan-2-amine
SMILESCc1sc(CNC(C)C)cc1COCC(F)(F)F
InChIInChI=1S/C12H18F3NOS/c1-8(2)16-5-11-4-10(9(3)18-11)6-17-7-12(13,14)15/h4,8,16H,5-7H2,1-3H3
InChIKeyOCNOSHYWEZQDGG-UHFFFAOYSA-N
MW281.34 g/mol
LogP3.63
Rot. Bonds6

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

N-[[5-methyl-4-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]propan-2-amine (PubChem CID 80728557) has the molecular formula C12H18F3NOS and a molecular weight of 281.34 g/mol. Its IUPAC name is N-[[5-methyl-4-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-methyl-4-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]propan-2-amine
PubChem CID80728557
Molecular FormulaC12H18F3NOS
Molecular Weight281.34 g/mol
Exact Mass281.11
IUPAC NameN-[[5-methyl-4-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]propan-2-amine
SMILESCc1sc(CNC(C)C)cc1COCC(F)(F)F
InChIInChI=1S/C12H18F3NOS/c1-8(2)16-5-11-4-10(9(3)18-11)6-17-7-12(13,14)15/h4,8,16H,5-7H2,1-3H3
InChIKeyOCNOSHYWEZQDGG-UHFFFAOYSA-N
XLogP3.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 53.63
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]propan-2-amine?
The IUPAC name of N-[[5-methyl-4-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]propan-2-amine (CID 80728557) is N-[[5-methyl-4-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-methyl-4-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-methyl-4-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]propan-2-amine is Cc1sc(CNC(C)C)cc1COCC(F)(F)F.
What is the InChIKey of N-[[5-methyl-4-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]propan-2-amine?
The InChIKey is OCNOSHYWEZQDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NOS/c1-8(2)16-5-11-4-10(9(3)18-11)6-17-7-12(13,14)15/h4,8,16H,5-7H2,1-3H3.
What are the key properties of N-[[5-methyl-4-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]propan-2-amine?
N-[[5-methyl-4-(2,2,2-trifluoroethoxymethyl)thiophen-2-yl]methyl]propan-2-amine has a molecular weight of 281.34 g/mol, XLogP of 3.63, 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]propan-2-amine is sourced from PubChem (CID 80728557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).