N-[(4,5-dimethylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine

C9H12F3NS — CID 114749170

IUPACN-[(4,5-dimethylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine
SMILESCc1scc(CNCC(F)(F)F)c1C
InChIInChI=1S/C9H12F3NS/c1-6-7(2)14-4-8(6)3-13-5-9(10,11)12/h4,13H,3,5H2,1-2H3
InChIKeyHNCUPYCLHICMIC-UHFFFAOYSA-N
MW223.26 g/mol
LogP3.02
Rot. Bonds3

About N-[(4,5-dimethylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine

N-[(4,5-dimethylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine (PubChem CID 114749170) has the molecular formula C9H12F3NS and a molecular weight of 223.26 g/mol. Its IUPAC name is N-[(4,5-dimethylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[(4,5-dimethylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine
PubChem CID114749170
Molecular FormulaC9H12F3NS
Molecular Weight223.26 g/mol
Exact Mass223.06
IUPAC NameN-[(4,5-dimethylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine
SMILESCc1scc(CNCC(F)(F)F)c1C
InChIInChI=1S/C9H12F3NS/c1-6-7(2)14-4-8(6)3-13-5-9(10,11)12/h4,13H,3,5H2,1-2H3
InChIKeyHNCUPYCLHICMIC-UHFFFAOYSA-N
XLogP3.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[(4,5-dimethylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine (CID 114749170) is N-[(4,5-dimethylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[(4,5-dimethylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[(4,5-dimethylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine is Cc1scc(CNCC(F)(F)F)c1C.
What is the InChIKey of N-[(4,5-dimethylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine?
The InChIKey is HNCUPYCLHICMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NS/c1-6-7(2)14-4-8(6)3-13-5-9(10,11)12/h4,13H,3,5H2,1-2H3.
What are the key properties of N-[(4,5-dimethylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine?
N-[(4,5-dimethylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine has a molecular weight of 223.26 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethylthiophen-3-yl)methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 114749170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).