N-[1-(5-methylthiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine

C12H18F3NOS — CID 54961664

IUPACN-[1-(5-methylthiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCc1ccc(C(C)NCCCOCC(F)(F)F)s1
InChIInChI=1S/C12H18F3NOS/c1-9-4-5-11(18-9)10(2)16-6-3-7-17-8-12(13,14)15/h4-5,10,16H,3,6-8H2,1-2H3
InChIKeyGSQGNNZCFWXUNI-UHFFFAOYSA-N
MW281.34 g/mol
LogP3.68
Rot. Bonds7

About N-[1-(5-methylthiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine

N-[1-(5-methylthiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 54961664) has the molecular formula C12H18F3NOS and a molecular weight of 281.34 g/mol. Its IUPAC name is N-[1-(5-methylthiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound NameN-[1-(5-methylthiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID54961664
Molecular FormulaC12H18F3NOS
Molecular Weight281.34 g/mol
Exact Mass281.11
IUPAC NameN-[1-(5-methylthiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCc1ccc(C(C)NCCCOCC(F)(F)F)s1
InChIInChI=1S/C12H18F3NOS/c1-9-4-5-11(18-9)10(2)16-6-3-7-17-8-12(13,14)15/h4-5,10,16H,3,6-8H2,1-2H3
InChIKeyGSQGNNZCFWXUNI-UHFFFAOYSA-N
XLogP3.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 53.68
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-[1-(5-methylthiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of N-[1-(5-methylthiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 54961664) is N-[1-(5-methylthiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for N-[1-(5-methylthiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for N-[1-(5-methylthiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine is Cc1ccc(C(C)NCCCOCC(F)(F)F)s1.
What is the InChIKey of N-[1-(5-methylthiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is GSQGNNZCFWXUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NOS/c1-9-4-5-11(18-9)10(2)16-6-3-7-17-8-12(13,14)15/h4-5,10,16H,3,6-8H2,1-2H3.
What are the key properties of N-[1-(5-methylthiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine?
N-[1-(5-methylthiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 281.34 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methylthiophen-2-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 54961664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).