4-N-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine

C12H15F3N2S — CID 107294910

IUPAC4-N-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESNc1ccc(NCC2CCSC2)cc1C(F)(F)F
InChIInChI=1S/C12H15F3N2S/c13-12(14,15)10-5-9(1-2-11(10)16)17-6-8-3-4-18-7-8/h1-2,5,8,17H,3-4,6-7,16H2
InChIKeyKDSYIHRQPXTSRD-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.45
Rot. Bonds3

About 4-N-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine

4-N-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 107294910) has the molecular formula C12H15F3N2S and a molecular weight of 276.33 g/mol. Its IUPAC name is 4-N-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID107294910
Molecular FormulaC12H15F3N2S
Molecular Weight276.33 g/mol
Exact Mass276.09
IUPAC Name4-N-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESNc1ccc(NCC2CCSC2)cc1C(F)(F)F
InChIInChI=1S/C12H15F3N2S/c13-12(14,15)10-5-9(1-2-11(10)16)17-6-8-3-4-18-7-8/h1-2,5,8,17H,3-4,6-7,16H2
InChIKeyKDSYIHRQPXTSRD-UHFFFAOYSA-N
XLogP3.45
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-N-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine with MolForge

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

Launch Full Analysis

Related Compounds

4-(thiolan-3-ylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 107298324
N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107131177
4-(thian-4-ylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 115625277
3-bromo-N-(thiolan-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107336077
4-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 43115523
2-methyl-4-(thiolan-3-ylmethylamino)phenol
CID 107132308
3,4-dimethoxy-N-(thiolan-3-ylmethyl)aniline
CID 107131165
2-methyl-5-(thiolan-3-ylmethylamino)phenol
CID 107700911
3-ethyl-N-(thiolan-3-ylmethyl)aniline
CID 107131230
4-N-methyl-4-N-(thiolan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 43296414
4-chloro-3-methoxy-N-(thiolan-3-ylmethyl)aniline
CID 107268141
3-bromo-4-methoxy-N-(thiolan-3-ylmethyl)aniline
CID 107132181

Frequently Asked Questions

What is the IUPAC name of 4-N-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 4-N-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine (CID 107294910) is 4-N-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine is Nc1ccc(NCC2CCSC2)cc1C(F)(F)F.
What is the InChIKey of 4-N-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is KDSYIHRQPXTSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2S/c13-12(14,15)10-5-9(1-2-11(10)16)17-6-8-3-4-18-7-8/h1-2,5,8,17H,3-4,6-7,16H2.
What are the key properties of 4-N-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine?
4-N-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 276.33 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 107294910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).