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

C14H15F3N2S — CID 61436657

IUPAC4-N-ethyl-4-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCCN(Cc1cccs1)c1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N2S/c1-2-19(9-11-4-3-7-20-11)10-5-6-13(18)12(8-10)14(15,16)17/h3-8H,2,9,18H2,1H3
InChIKeyITPCROKBXRSYEY-UHFFFAOYSA-N
MW300.35 g/mol
LogP4.38
Rot. Bonds4

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

4-N-ethyl-4-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 61436657) has the molecular formula C14H15F3N2S and a molecular weight of 300.35 g/mol. Its IUPAC name is 4-N-ethyl-4-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-4-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID61436657
Molecular FormulaC14H15F3N2S
Molecular Weight300.35 g/mol
Exact Mass300.09
IUPAC Name4-N-ethyl-4-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESCCN(Cc1cccs1)c1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N2S/c1-2-19(9-11-4-3-7-20-11)10-5-6-13(18)12(8-10)14(15,16)17/h3-8H,2,9,18H2,1H3
InChIKeyITPCROKBXRSYEY-UHFFFAOYSA-N
XLogP4.38
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 54.38
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-ethyl-4-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 4-N-ethyl-4-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine (CID 61436657) is 4-N-ethyl-4-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-ethyl-4-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-ethyl-4-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine is CCN(Cc1cccs1)c1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of 4-N-ethyl-4-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is ITPCROKBXRSYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2S/c1-2-19(9-11-4-3-7-20-11)10-5-6-13(18)12(8-10)14(15,16)17/h3-8H,2,9,18H2,1H3.
What are the key properties of 4-N-ethyl-4-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine?
4-N-ethyl-4-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 300.35 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-4-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 61436657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).