1-chloro-3-[5-(trifluoromethyl)thiophen-3-yl]propan-2-amine

C8H9ClF3NS — CID 162376666

IUPAC1-chloro-3-[5-(trifluoromethyl)thiophen-3-yl]propan-2-amine
SMILESNC(CCl)Cc1csc(C(F)(F)F)c1
InChIInChI=1S/C8H9ClF3NS/c9-3-6(13)1-5-2-7(14-4-5)8(10,11)12/h2,4,6H,1,3,13H2
InChIKeyREIFYQNNEKEZJH-UHFFFAOYSA-N
MW243.68 g/mol
LogP2.88
Rot. Bonds3

About 1-chloro-3-[5-(trifluoromethyl)thiophen-3-yl]propan-2-amine

1-chloro-3-[5-(trifluoromethyl)thiophen-3-yl]propan-2-amine (PubChem CID 162376666) has the molecular formula C8H9ClF3NS and a molecular weight of 243.68 g/mol. Its IUPAC name is 1-chloro-3-[5-(trifluoromethyl)thiophen-3-yl]propan-2-amine.

Molecular Properties

Compound Name1-chloro-3-[5-(trifluoromethyl)thiophen-3-yl]propan-2-amine
PubChem CID162376666
Molecular FormulaC8H9ClF3NS
Molecular Weight243.68 g/mol
Exact Mass243.01
IUPAC Name1-chloro-3-[5-(trifluoromethyl)thiophen-3-yl]propan-2-amine
SMILESNC(CCl)Cc1csc(C(F)(F)F)c1
InChIInChI=1S/C8H9ClF3NS/c9-3-6(13)1-5-2-7(14-4-5)8(10,11)12/h2,4,6H,1,3,13H2
InChIKeyREIFYQNNEKEZJH-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[5-(trifluoromethyl)thiophen-3-yl]propan-2-amine?
The IUPAC name of 1-chloro-3-[5-(trifluoromethyl)thiophen-3-yl]propan-2-amine (CID 162376666) is 1-chloro-3-[5-(trifluoromethyl)thiophen-3-yl]propan-2-amine.
What is the SMILES notation for 1-chloro-3-[5-(trifluoromethyl)thiophen-3-yl]propan-2-amine?
The canonical SMILES for 1-chloro-3-[5-(trifluoromethyl)thiophen-3-yl]propan-2-amine is NC(CCl)Cc1csc(C(F)(F)F)c1.
What is the InChIKey of 1-chloro-3-[5-(trifluoromethyl)thiophen-3-yl]propan-2-amine?
The InChIKey is REIFYQNNEKEZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3NS/c9-3-6(13)1-5-2-7(14-4-5)8(10,11)12/h2,4,6H,1,3,13H2.
What are the key properties of 1-chloro-3-[5-(trifluoromethyl)thiophen-3-yl]propan-2-amine?
1-chloro-3-[5-(trifluoromethyl)thiophen-3-yl]propan-2-amine has a molecular weight of 243.68 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[5-(trifluoromethyl)thiophen-3-yl]propan-2-amine is sourced from PubChem (CID 162376666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).