2-chloro-N-(1-thiophen-2-ylethyl)-5-(trifluoromethyl)aniline

C13H11ClF3NS — CID 43109659

IUPAC2-chloro-N-(1-thiophen-2-ylethyl)-5-(trifluoromethyl)aniline
SMILESCC(Nc1cc(C(F)(F)F)ccc1Cl)c1cccs1
InChIInChI=1S/C13H11ClF3NS/c1-8(12-3-2-6-19-12)18-11-7-9(13(15,16)17)4-5-10(11)14/h2-8,18H,1H3
InChIKeyKVGUIRBJNSVBHN-UHFFFAOYSA-N
MW305.75 g/mol
LogP5.59
Rot. Bonds3

About 2-chloro-N-(1-thiophen-2-ylethyl)-5-(trifluoromethyl)aniline

2-chloro-N-(1-thiophen-2-ylethyl)-5-(trifluoromethyl)aniline (PubChem CID 43109659) has the molecular formula C13H11ClF3NS and a molecular weight of 305.75 g/mol. Its IUPAC name is 2-chloro-N-(1-thiophen-2-ylethyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-(1-thiophen-2-ylethyl)-5-(trifluoromethyl)aniline
PubChem CID43109659
Molecular FormulaC13H11ClF3NS
Molecular Weight305.75 g/mol
Exact Mass305.03
IUPAC Name2-chloro-N-(1-thiophen-2-ylethyl)-5-(trifluoromethyl)aniline
SMILESCC(Nc1cc(C(F)(F)F)ccc1Cl)c1cccs1
InChIInChI=1S/C13H11ClF3NS/c1-8(12-3-2-6-19-12)18-11-7-9(13(15,16)17)4-5-10(11)14/h2-8,18H,1H3
InChIKeyKVGUIRBJNSVBHN-UHFFFAOYSA-N
XLogP5.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.75
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-thiophen-2-ylethyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-(1-thiophen-2-ylethyl)-5-(trifluoromethyl)aniline (CID 43109659) is 2-chloro-N-(1-thiophen-2-ylethyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-(1-thiophen-2-ylethyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-(1-thiophen-2-ylethyl)-5-(trifluoromethyl)aniline is CC(Nc1cc(C(F)(F)F)ccc1Cl)c1cccs1.
What is the InChIKey of 2-chloro-N-(1-thiophen-2-ylethyl)-5-(trifluoromethyl)aniline?
The InChIKey is KVGUIRBJNSVBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NS/c1-8(12-3-2-6-19-12)18-11-7-9(13(15,16)17)4-5-10(11)14/h2-8,18H,1H3.
What are the key properties of 2-chloro-N-(1-thiophen-2-ylethyl)-5-(trifluoromethyl)aniline?
2-chloro-N-(1-thiophen-2-ylethyl)-5-(trifluoromethyl)aniline has a molecular weight of 305.75 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-thiophen-2-ylethyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 43109659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).