1-N-methyl-1-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine

C13H13F3N2S — CID 54935621

IUPAC1-N-methyl-1-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCN(Cc1cccs1)c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C13H13F3N2S/c1-18(8-10-3-2-6-19-10)12-5-4-9(17)7-11(12)13(14,15)16/h2-7H,8,17H2,1H3
InChIKeyAMFWKLOVLSRCBM-UHFFFAOYSA-N
MW286.32 g/mol
LogP3.99
Rot. Bonds3

About 1-N-methyl-1-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine

1-N-methyl-1-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 54935621) has the molecular formula C13H13F3N2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 1-N-methyl-1-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-methyl-1-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID54935621
Molecular FormulaC13H13F3N2S
Molecular Weight286.32 g/mol
Exact Mass286.08
IUPAC Name1-N-methyl-1-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCN(Cc1cccs1)c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C13H13F3N2S/c1-18(8-10-3-2-6-19-10)12-5-4-9(17)7-11(12)13(14,15)16/h2-7H,8,17H2,1H3
InChIKeyAMFWKLOVLSRCBM-UHFFFAOYSA-N
XLogP3.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 1-N-methyl-1-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine (CID 54935621) is 1-N-methyl-1-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-methyl-1-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-methyl-1-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine is CN(Cc1cccs1)c1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 1-N-methyl-1-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is AMFWKLOVLSRCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2S/c1-18(8-10-3-2-6-19-10)12-5-4-9(17)7-11(12)13(14,15)16/h2-7H,8,17H2,1H3.
What are the key properties of 1-N-methyl-1-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine?
1-N-methyl-1-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 286.32 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 54935621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).