4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline

C14H14ClF3N2S — CID 81117412

IUPAC4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline
SMILESCN(Cc1ccc(Cl)s1)Cc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C14H14ClF3N2S/c1-20(8-11-4-5-13(15)21-11)7-9-2-3-10(19)6-12(9)14(16,17)18/h2-6H,7-8,19H2,1H3
InChIKeyLZOLGPQDOQZWJT-UHFFFAOYSA-N
MW334.79 g/mol
LogP4.63
Rot. Bonds4

About 4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline

4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline (PubChem CID 81117412) has the molecular formula C14H14ClF3N2S and a molecular weight of 334.79 g/mol. Its IUPAC name is 4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline
PubChem CID81117412
Molecular FormulaC14H14ClF3N2S
Molecular Weight334.79 g/mol
Exact Mass334.05
IUPAC Name4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline
SMILESCN(Cc1ccc(Cl)s1)Cc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C14H14ClF3N2S/c1-20(8-11-4-5-13(15)21-11)7-9-2-3-10(19)6-12(9)14(16,17)18/h2-6H,7-8,19H2,1H3
InChIKeyLZOLGPQDOQZWJT-UHFFFAOYSA-N
XLogP4.63
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.79
LogP ≤ 54.63
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-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline (CID 81117412) is 4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline is CN(Cc1ccc(Cl)s1)Cc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline?
The InChIKey is LZOLGPQDOQZWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N2S/c1-20(8-11-4-5-13(15)21-11)7-9-2-3-10(19)6-12(9)14(16,17)18/h2-6H,7-8,19H2,1H3.
What are the key properties of 4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline?
4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline has a molecular weight of 334.79 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 81117412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).