3-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-3-amine

C13H16ClF3N2S — CID 116699251

IUPAC3-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-3-amine
SMILESNCC1(Nc2cc(Cl)cc(C(F)(F)F)c2)CCCSC1
InChIInChI=1S/C13H16ClF3N2S/c14-10-4-9(13(15,16)17)5-11(6-10)19-12(7-18)2-1-3-20-8-12/h4-6,19H,1-3,7-8,18H2
InChIKeyWPTJEHYEIXYTKM-UHFFFAOYSA-N
MW324.80 g/mol
LogP4.00
Rot. Bonds3

About 3-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-3-amine

3-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-3-amine (PubChem CID 116699251) has the molecular formula C13H16ClF3N2S and a molecular weight of 324.80 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-3-amine
PubChem CID116699251
Molecular FormulaC13H16ClF3N2S
Molecular Weight324.80 g/mol
Exact Mass324.07
IUPAC Name3-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-3-amine
SMILESNCC1(Nc2cc(Cl)cc(C(F)(F)F)c2)CCCSC1
InChIInChI=1S/C13H16ClF3N2S/c14-10-4-9(13(15,16)17)5-11(6-10)19-12(7-18)2-1-3-20-8-12/h4-6,19H,1-3,7-8,18H2
InChIKeyWPTJEHYEIXYTKM-UHFFFAOYSA-N
XLogP4.00
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.80
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-3-amine (CID 116699251) is 3-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-3-amine is NCC1(Nc2cc(Cl)cc(C(F)(F)F)c2)CCCSC1.
What is the InChIKey of 3-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-3-amine?
The InChIKey is WPTJEHYEIXYTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2S/c14-10-4-9(13(15,16)17)5-11(6-10)19-12(7-18)2-1-3-20-8-12/h4-6,19H,1-3,7-8,18H2.
What are the key properties of 3-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-3-amine?
3-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-3-amine has a molecular weight of 324.80 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-3-amine is sourced from PubChem (CID 116699251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).