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

C11H16F3NOS — CID 82958437

IUPACN-[(3-methylthiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine
SMILESCc1ccsc1CNCCOCCC(F)(F)F
InChIInChI=1S/C11H16F3NOS/c1-9-2-7-17-10(9)8-15-4-6-16-5-3-11(12,13)14/h2,7,15H,3-6,8H2,1H3
InChIKeyQACWZAJGHFLKKG-UHFFFAOYSA-N
MW267.32 g/mol
LogP3.12
Rot. Bonds7

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

N-[(3-methylthiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine (PubChem CID 82958437) has the molecular formula C11H16F3NOS and a molecular weight of 267.32 g/mol. Its IUPAC name is N-[(3-methylthiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine.

Molecular Properties

Compound NameN-[(3-methylthiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine
PubChem CID82958437
Molecular FormulaC11H16F3NOS
Molecular Weight267.32 g/mol
Exact Mass267.09
IUPAC NameN-[(3-methylthiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine
SMILESCc1ccsc1CNCCOCCC(F)(F)F
InChIInChI=1S/C11H16F3NOS/c1-9-2-7-17-10(9)8-15-4-6-16-5-3-11(12,13)14/h2,7,15H,3-6,8H2,1H3
InChIKeyQACWZAJGHFLKKG-UHFFFAOYSA-N
XLogP3.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 53.12
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-(3,3,3-trifluoropropoxy)ethanamine?
The IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine (CID 82958437) is N-[(3-methylthiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine.
What is the SMILES notation for N-[(3-methylthiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine?
The canonical SMILES for N-[(3-methylthiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine is Cc1ccsc1CNCCOCCC(F)(F)F.
What is the InChIKey of N-[(3-methylthiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine?
The InChIKey is QACWZAJGHFLKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NOS/c1-9-2-7-17-10(9)8-15-4-6-16-5-3-11(12,13)14/h2,7,15H,3-6,8H2,1H3.
What are the key properties of N-[(3-methylthiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine?
N-[(3-methylthiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine has a molecular weight of 267.32 g/mol, XLogP of 3.12, 7 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-(3,3,3-trifluoropropoxy)ethanamine is sourced from PubChem (CID 82958437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).