4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-4-amine

C13H16ClF3N2S — CID 116699276

IUPAC4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-4-amine
SMILESNCC1(Nc2cc(Cl)cc(C(F)(F)F)c2)CCSCC1
InChIInChI=1S/C13H16ClF3N2S/c14-10-5-9(13(15,16)17)6-11(7-10)19-12(8-18)1-3-20-4-2-12/h5-7,19H,1-4,8,18H2
InChIKeyWGHLCHQIEXWIKU-UHFFFAOYSA-N
MW324.80 g/mol
LogP4.00
Rot. Bonds3

About 4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-4-amine

4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-4-amine (PubChem CID 116699276) has the molecular formula C13H16ClF3N2S and a molecular weight of 324.80 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-4-amine
PubChem CID116699276
Molecular FormulaC13H16ClF3N2S
Molecular Weight324.80 g/mol
Exact Mass324.07
IUPAC Name4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-4-amine
SMILESNCC1(Nc2cc(Cl)cc(C(F)(F)F)c2)CCSCC1
InChIInChI=1S/C13H16ClF3N2S/c14-10-5-9(13(15,16)17)6-11(7-10)19-12(8-18)1-3-20-4-2-12/h5-7,19H,1-4,8,18H2
InChIKeyWGHLCHQIEXWIKU-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 4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-4-amine?
The IUPAC name of 4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-4-amine (CID 116699276) is 4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-4-amine.
What is the SMILES notation for 4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-4-amine?
The canonical SMILES for 4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-4-amine is NCC1(Nc2cc(Cl)cc(C(F)(F)F)c2)CCSCC1.
What is the InChIKey of 4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-4-amine?
The InChIKey is WGHLCHQIEXWIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2S/c14-10-5-9(13(15,16)17)6-11(7-10)19-12(8-18)1-3-20-4-2-12/h5-7,19H,1-4,8,18H2.
What are the key properties of 4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-4-amine?
4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-4-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 4-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]thian-4-amine is sourced from PubChem (CID 116699276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).