3-[2-chloro-4-(trifluoromethyl)phenoxy]-3-thiophen-2-ylpropan-1-amine

C14H13ClF3NOS — CID 18926314

IUPAC3-[2-chloro-4-(trifluoromethyl)phenoxy]-3-thiophen-2-ylpropan-1-amine
SMILESNCCC(Oc1ccc(C(F)(F)F)cc1Cl)c1cccs1
InChIInChI=1S/C14H13ClF3NOS/c15-10-8-9(14(16,17)18)3-4-11(10)20-12(5-6-19)13-2-1-7-21-13/h1-4,7-8,12H,5-6,19H2
InChIKeyMEPBJVXLCMMITB-UHFFFAOYSA-N
MW335.78 g/mol
LogP4.89
Rot. Bonds5

About 3-[2-chloro-4-(trifluoromethyl)phenoxy]-3-thiophen-2-ylpropan-1-amine

3-[2-chloro-4-(trifluoromethyl)phenoxy]-3-thiophen-2-ylpropan-1-amine (PubChem CID 18926314) has the molecular formula C14H13ClF3NOS and a molecular weight of 335.78 g/mol. Its IUPAC name is 3-[2-chloro-4-(trifluoromethyl)phenoxy]-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[2-chloro-4-(trifluoromethyl)phenoxy]-3-thiophen-2-ylpropan-1-amine
PubChem CID18926314
Molecular FormulaC14H13ClF3NOS
Molecular Weight335.78 g/mol
Exact Mass335.04
IUPAC Name3-[2-chloro-4-(trifluoromethyl)phenoxy]-3-thiophen-2-ylpropan-1-amine
SMILESNCCC(Oc1ccc(C(F)(F)F)cc1Cl)c1cccs1
InChIInChI=1S/C14H13ClF3NOS/c15-10-8-9(14(16,17)18)3-4-11(10)20-12(5-6-19)13-2-1-7-21-13/h1-4,7-8,12H,5-6,19H2
InChIKeyMEPBJVXLCMMITB-UHFFFAOYSA-N
XLogP4.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.78
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(trifluoromethyl)phenoxy]-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of 3-[2-chloro-4-(trifluoromethyl)phenoxy]-3-thiophen-2-ylpropan-1-amine (CID 18926314) is 3-[2-chloro-4-(trifluoromethyl)phenoxy]-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for 3-[2-chloro-4-(trifluoromethyl)phenoxy]-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for 3-[2-chloro-4-(trifluoromethyl)phenoxy]-3-thiophen-2-ylpropan-1-amine is NCCC(Oc1ccc(C(F)(F)F)cc1Cl)c1cccs1.
What is the InChIKey of 3-[2-chloro-4-(trifluoromethyl)phenoxy]-3-thiophen-2-ylpropan-1-amine?
The InChIKey is MEPBJVXLCMMITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3NOS/c15-10-8-9(14(16,17)18)3-4-11(10)20-12(5-6-19)13-2-1-7-21-13/h1-4,7-8,12H,5-6,19H2.
What are the key properties of 3-[2-chloro-4-(trifluoromethyl)phenoxy]-3-thiophen-2-ylpropan-1-amine?
3-[2-chloro-4-(trifluoromethyl)phenoxy]-3-thiophen-2-ylpropan-1-amine has a molecular weight of 335.78 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(trifluoromethyl)phenoxy]-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 18926314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).