3-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-1-amine

C8H9ClF3NS — CID 83919556

IUPAC3-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-1-amine
SMILESNCCC(c1ccc(Cl)s1)C(F)(F)F
InChIInChI=1S/C8H9ClF3NS/c9-7-2-1-6(14-7)5(3-4-13)8(10,11)12/h1-2,5H,3-4,13H2
InChIKeyCEFSITHGLNFBLJ-UHFFFAOYSA-N
MW243.68 g/mol
LogP3.40
Rot. Bonds3

About 3-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-1-amine

3-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-1-amine (PubChem CID 83919556) has the molecular formula C8H9ClF3NS and a molecular weight of 243.68 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-1-amine
PubChem CID83919556
Molecular FormulaC8H9ClF3NS
Molecular Weight243.68 g/mol
Exact Mass243.01
IUPAC Name3-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-1-amine
SMILESNCCC(c1ccc(Cl)s1)C(F)(F)F
InChIInChI=1S/C8H9ClF3NS/c9-7-2-1-6(14-7)5(3-4-13)8(10,11)12/h1-2,5H,3-4,13H2
InChIKeyCEFSITHGLNFBLJ-UHFFFAOYSA-N
XLogP3.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.68
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-1-amine (CID 83919556) is 3-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-1-amine is NCCC(c1ccc(Cl)s1)C(F)(F)F.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-1-amine?
The InChIKey is CEFSITHGLNFBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3NS/c9-7-2-1-6(14-7)5(3-4-13)8(10,11)12/h1-2,5H,3-4,13H2.
What are the key properties of 3-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-1-amine?
3-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-1-amine has a molecular weight of 243.68 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 83919556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).