N-[(3-methylthiophen-2-yl)methyl]-2-(4,4,4-trifluorobutoxy)ethanamine

C12H18F3NOS — CID 82792334

IUPACN-[(3-methylthiophen-2-yl)methyl]-2-(4,4,4-trifluorobutoxy)ethanamine
SMILESCc1ccsc1CNCCOCCCC(F)(F)F
InChIInChI=1S/C12H18F3NOS/c1-10-3-8-18-11(10)9-16-5-7-17-6-2-4-12(13,14)15/h3,8,16H,2,4-7,9H2,1H3
InChIKeySCQQFIQESPEWMF-UHFFFAOYSA-N
MW281.34 g/mol
LogP3.51
Rot. Bonds8

About N-[(3-methylthiophen-2-yl)methyl]-2-(4,4,4-trifluorobutoxy)ethanamine

N-[(3-methylthiophen-2-yl)methyl]-2-(4,4,4-trifluorobutoxy)ethanamine (PubChem CID 82792334) has the molecular formula C12H18F3NOS and a molecular weight of 281.34 g/mol. Its IUPAC name is N-[(3-methylthiophen-2-yl)methyl]-2-(4,4,4-trifluorobutoxy)ethanamine.

Molecular Properties

Compound NameN-[(3-methylthiophen-2-yl)methyl]-2-(4,4,4-trifluorobutoxy)ethanamine
PubChem CID82792334
Molecular FormulaC12H18F3NOS
Molecular Weight281.34 g/mol
Exact Mass281.11
IUPAC NameN-[(3-methylthiophen-2-yl)methyl]-2-(4,4,4-trifluorobutoxy)ethanamine
SMILESCc1ccsc1CNCCOCCCC(F)(F)F
InChIInChI=1S/C12H18F3NOS/c1-10-3-8-18-11(10)9-16-5-7-17-6-2-4-12(13,14)15/h3,8,16H,2,4-7,9H2,1H3
InChIKeySCQQFIQESPEWMF-UHFFFAOYSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 53.51
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-[(3-methylthiophen-2-yl)methyl]-2-(4,4,4-trifluorobutoxy)ethanamine?
The IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-2-(4,4,4-trifluorobutoxy)ethanamine (CID 82792334) is N-[(3-methylthiophen-2-yl)methyl]-2-(4,4,4-trifluorobutoxy)ethanamine.
What is the SMILES notation for N-[(3-methylthiophen-2-yl)methyl]-2-(4,4,4-trifluorobutoxy)ethanamine?
The canonical SMILES for N-[(3-methylthiophen-2-yl)methyl]-2-(4,4,4-trifluorobutoxy)ethanamine is Cc1ccsc1CNCCOCCCC(F)(F)F.
What is the InChIKey of N-[(3-methylthiophen-2-yl)methyl]-2-(4,4,4-trifluorobutoxy)ethanamine?
The InChIKey is SCQQFIQESPEWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NOS/c1-10-3-8-18-11(10)9-16-5-7-17-6-2-4-12(13,14)15/h3,8,16H,2,4-7,9H2,1H3.
What are the key properties of N-[(3-methylthiophen-2-yl)methyl]-2-(4,4,4-trifluorobutoxy)ethanamine?
N-[(3-methylthiophen-2-yl)methyl]-2-(4,4,4-trifluorobutoxy)ethanamine has a molecular weight of 281.34 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylthiophen-2-yl)methyl]-2-(4,4,4-trifluorobutoxy)ethanamine is sourced from PubChem (CID 82792334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).