N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

C11H16F3NOS — CID 65243768

IUPACN-[(4,5-dimethylthiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCc1cc(CNCCOCC(F)(F)F)sc1C
InChIInChI=1S/C11H16F3NOS/c1-8-5-10(17-9(8)2)6-15-3-4-16-7-11(12,13)14/h5,15H,3-4,6-7H2,1-2H3
InChIKeySHQJEOWVPPZUHB-UHFFFAOYSA-N
MW267.32 g/mol
LogP3.03
Rot. Bonds6

About N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 65243768) has the molecular formula C11H16F3NOS and a molecular weight of 267.32 g/mol. Its IUPAC name is N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(4,5-dimethylthiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID65243768
Molecular FormulaC11H16F3NOS
Molecular Weight267.32 g/mol
Exact Mass267.09
IUPAC NameN-[(4,5-dimethylthiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCc1cc(CNCCOCC(F)(F)F)sc1C
InChIInChI=1S/C11H16F3NOS/c1-8-5-10(17-9(8)2)6-15-3-4-16-7-11(12,13)14/h5,15H,3-4,6-7H2,1-2H3
InChIKeySHQJEOWVPPZUHB-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (CID 65243768) is N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is Cc1cc(CNCCOCC(F)(F)F)sc1C.
What is the InChIKey of N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is SHQJEOWVPPZUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NOS/c1-8-5-10(17-9(8)2)6-15-3-4-16-7-11(12,13)14/h5,15H,3-4,6-7H2,1-2H3.
What are the key properties of N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 267.32 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 65243768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).