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

C14H14BrF3N2S — CID 81117613

IUPAC4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline
SMILESCN(Cc1cc(Br)cs1)Cc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C14H14BrF3N2S/c1-20(7-12-4-10(15)8-21-12)6-9-2-3-11(19)5-13(9)14(16,17)18/h2-5,8H,6-7,19H2,1H3
InChIKeyKVRJOGSDSURZTL-UHFFFAOYSA-N
MW379.25 g/mol
LogP4.74
Rot. Bonds4

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

4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline (PubChem CID 81117613) has the molecular formula C14H14BrF3N2S and a molecular weight of 379.25 g/mol. Its IUPAC name is 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline
PubChem CID81117613
Molecular FormulaC14H14BrF3N2S
Molecular Weight379.25 g/mol
Exact Mass378.00
IUPAC Name4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline
SMILESCN(Cc1cc(Br)cs1)Cc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C14H14BrF3N2S/c1-20(7-12-4-10(15)8-21-12)6-9-2-3-11(19)5-13(9)14(16,17)18/h2-5,8H,6-7,19H2,1H3
InChIKeyKVRJOGSDSURZTL-UHFFFAOYSA-N
XLogP4.74
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline (CID 81117613) is 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline is CN(Cc1cc(Br)cs1)Cc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline?
The InChIKey is KVRJOGSDSURZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3N2S/c1-20(7-12-4-10(15)8-21-12)6-9-2-3-11(19)5-13(9)14(16,17)18/h2-5,8H,6-7,19H2,1H3.
What are the key properties of 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline?
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline has a molecular weight of 379.25 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 81117613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).