N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(trifluoromethyl)aniline

C13H11ClF3NS — CID 43438939

IUPACN-[1-(5-chlorothiophen-2-yl)ethyl]-3-(trifluoromethyl)aniline
SMILESCC(Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)s1
InChIInChI=1S/C13H11ClF3NS/c1-8(11-5-6-12(14)19-11)18-10-4-2-3-9(7-10)13(15,16)17/h2-8,18H,1H3
InChIKeyVMTVXICWUQLKOX-UHFFFAOYSA-N
MW305.75 g/mol
LogP5.59
Rot. Bonds3

About N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(trifluoromethyl)aniline

N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(trifluoromethyl)aniline (PubChem CID 43438939) has the molecular formula C13H11ClF3NS and a molecular weight of 305.75 g/mol. Its IUPAC name is N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[1-(5-chlorothiophen-2-yl)ethyl]-3-(trifluoromethyl)aniline
PubChem CID43438939
Molecular FormulaC13H11ClF3NS
Molecular Weight305.75 g/mol
Exact Mass305.03
IUPAC NameN-[1-(5-chlorothiophen-2-yl)ethyl]-3-(trifluoromethyl)aniline
SMILESCC(Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)s1
InChIInChI=1S/C13H11ClF3NS/c1-8(11-5-6-12(14)19-11)18-10-4-2-3-9(7-10)13(15,16)17/h2-8,18H,1H3
InChIKeyVMTVXICWUQLKOX-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 N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(trifluoromethyl)aniline (CID 43438939) is N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(trifluoromethyl)aniline is CC(Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)s1.
What is the InChIKey of N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(trifluoromethyl)aniline?
The InChIKey is VMTVXICWUQLKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3NS/c1-8(11-5-6-12(14)19-11)18-10-4-2-3-9(7-10)13(15,16)17/h2-8,18H,1H3.
What are the key properties of N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(trifluoromethyl)aniline?
N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(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 N-[1-(5-chlorothiophen-2-yl)ethyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 43438939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).