N-[2-chloro-5-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.4]non-1-en-2-amine

C14H14ClF3N2S — CID 62524669

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.4]non-1-en-2-amine
SMILESFC(F)(F)c1ccc(Cl)c(NC2=NC3(CCCC3)CS2)c1
InChIInChI=1S/C14H14ClF3N2S/c15-10-4-3-9(14(16,17)18)7-11(10)19-12-20-13(8-21-12)5-1-2-6-13/h3-4,7H,1-2,5-6,8H2,(H,19,20)
InChIKeyCLYXNQPCQQHFOS-UHFFFAOYSA-N
MW334.79 g/mol
LogP5.19
Rot. Bonds1

About N-[2-chloro-5-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.4]non-1-en-2-amine

N-[2-chloro-5-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.4]non-1-en-2-amine (PubChem CID 62524669) has the molecular formula C14H14ClF3N2S and a molecular weight of 334.79 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.4]non-1-en-2-amine.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.4]non-1-en-2-amine
PubChem CID62524669
Molecular FormulaC14H14ClF3N2S
Molecular Weight334.79 g/mol
Exact Mass334.05
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.4]non-1-en-2-amine
SMILESFC(F)(F)c1ccc(Cl)c(NC2=NC3(CCCC3)CS2)c1
InChIInChI=1S/C14H14ClF3N2S/c15-10-4-3-9(14(16,17)18)7-11(10)19-12-20-13(8-21-12)5-1-2-6-13/h3-4,7H,1-2,5-6,8H2,(H,19,20)
InChIKeyCLYXNQPCQQHFOS-UHFFFAOYSA-N
XLogP5.19
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.79
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-chloro-5-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.4]non-1-en-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.4]non-1-en-2-amine?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.4]non-1-en-2-amine (CID 62524669) is N-[2-chloro-5-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.4]non-1-en-2-amine.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.4]non-1-en-2-amine?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.4]non-1-en-2-amine is FC(F)(F)c1ccc(Cl)c(NC2=NC3(CCCC3)CS2)c1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.4]non-1-en-2-amine?
The InChIKey is CLYXNQPCQQHFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N2S/c15-10-4-3-9(14(16,17)18)7-11(10)19-12-20-13(8-21-12)5-1-2-6-13/h3-4,7H,1-2,5-6,8H2,(H,19,20).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.4]non-1-en-2-amine?
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.4]non-1-en-2-amine has a molecular weight of 334.79 g/mol, XLogP of 5.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-thia-1-azaspiro[4.4]non-1-en-2-amine is sourced from PubChem (CID 62524669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).