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

C12H15F3N2S — CID 43296414

IUPAC4-N-methyl-4-N-(thiolan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCN(c1ccc(N)c(C(F)(F)F)c1)C1CCSC1
InChIInChI=1S/C12H15F3N2S/c1-17(9-4-5-18-7-9)8-2-3-11(16)10(6-8)12(13,14)15/h2-3,6,9H,4-5,7,16H2,1H3
InChIKeyOJECZJUWAPGREU-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.23
Rot. Bonds2

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

4-N-methyl-4-N-(thiolan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 43296414) has the molecular formula C12H15F3N2S and a molecular weight of 276.33 g/mol. Its IUPAC name is 4-N-methyl-4-N-(thiolan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-methyl-4-N-(thiolan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID43296414
Molecular FormulaC12H15F3N2S
Molecular Weight276.33 g/mol
Exact Mass276.09
IUPAC Name4-N-methyl-4-N-(thiolan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCN(c1ccc(N)c(C(F)(F)F)c1)C1CCSC1
InChIInChI=1S/C12H15F3N2S/c1-17(9-4-5-18-7-9)8-2-3-11(16)10(6-8)12(13,14)15/h2-3,6,9H,4-5,7,16H2,1H3
InChIKeyOJECZJUWAPGREU-UHFFFAOYSA-N
XLogP3.23
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-4-N-(thiolan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 4-N-methyl-4-N-(thiolan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine (CID 43296414) is 4-N-methyl-4-N-(thiolan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-methyl-4-N-(thiolan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-methyl-4-N-(thiolan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine is CN(c1ccc(N)c(C(F)(F)F)c1)C1CCSC1.
What is the InChIKey of 4-N-methyl-4-N-(thiolan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is OJECZJUWAPGREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2S/c1-17(9-4-5-18-7-9)8-2-3-11(16)10(6-8)12(13,14)15/h2-3,6,9H,4-5,7,16H2,1H3.
What are the key properties of 4-N-methyl-4-N-(thiolan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine?
4-N-methyl-4-N-(thiolan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 276.33 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-4-N-(thiolan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 43296414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).