1-(4-chlorothiophen-2-yl)-N-[3-chloro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine

C13H11Cl2F3N2S — CID 116699256

IUPAC1-(4-chlorothiophen-2-yl)-N-[3-chloro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESNCC(Nc1cc(Cl)cc(C(F)(F)F)c1)c1cc(Cl)cs1
InChIInChI=1S/C13H11Cl2F3N2S/c14-8-1-7(13(16,17)18)2-10(3-8)20-11(5-19)12-4-9(15)6-21-12/h1-4,6,11,20H,5,19H2
InChIKeyGWXGIRQTFBKZOV-UHFFFAOYSA-N
MW355.21 g/mol
LogP5.19
Rot. Bonds4

About 1-(4-chlorothiophen-2-yl)-N-[3-chloro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine

1-(4-chlorothiophen-2-yl)-N-[3-chloro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine (PubChem CID 116699256) has the molecular formula C13H11Cl2F3N2S and a molecular weight of 355.21 g/mol. Its IUPAC name is 1-(4-chlorothiophen-2-yl)-N-[3-chloro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-chlorothiophen-2-yl)-N-[3-chloro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine
PubChem CID116699256
Molecular FormulaC13H11Cl2F3N2S
Molecular Weight355.21 g/mol
Exact Mass354.00
IUPAC Name1-(4-chlorothiophen-2-yl)-N-[3-chloro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESNCC(Nc1cc(Cl)cc(C(F)(F)F)c1)c1cc(Cl)cs1
InChIInChI=1S/C13H11Cl2F3N2S/c14-8-1-7(13(16,17)18)2-10(3-8)20-11(5-19)12-4-9(15)6-21-12/h1-4,6,11,20H,5,19H2
InChIKeyGWXGIRQTFBKZOV-UHFFFAOYSA-N
XLogP5.19
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.21
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorothiophen-2-yl)-N-[3-chloro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The IUPAC name of 1-(4-chlorothiophen-2-yl)-N-[3-chloro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine (CID 116699256) is 1-(4-chlorothiophen-2-yl)-N-[3-chloro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for 1-(4-chlorothiophen-2-yl)-N-[3-chloro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for 1-(4-chlorothiophen-2-yl)-N-[3-chloro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine is NCC(Nc1cc(Cl)cc(C(F)(F)F)c1)c1cc(Cl)cs1.
What is the InChIKey of 1-(4-chlorothiophen-2-yl)-N-[3-chloro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The InChIKey is GWXGIRQTFBKZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2F3N2S/c14-8-1-7(13(16,17)18)2-10(3-8)20-11(5-19)12-4-9(15)6-21-12/h1-4,6,11,20H,5,19H2.
What are the key properties of 1-(4-chlorothiophen-2-yl)-N-[3-chloro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine?
1-(4-chlorothiophen-2-yl)-N-[3-chloro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine has a molecular weight of 355.21 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorothiophen-2-yl)-N-[3-chloro-5-(trifluoromethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 116699256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).