N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-5-(trifluoromethyl)aniline

C13H10BrClF3NS — CID 102837817

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-5-(trifluoromethyl)aniline
SMILESCc1sc(CNc2cc(Cl)cc(C(F)(F)F)c2)cc1Br
InChIInChI=1S/C13H10BrClF3NS/c1-7-12(14)5-11(20-7)6-19-10-3-8(13(16,17)18)2-9(15)4-10/h2-5,19H,6H2,1H3
InChIKeyPQBVUQNGTSCYOI-UHFFFAOYSA-N
MW384.65 g/mol
LogP6.10
Rot. Bonds3

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-5-(trifluoromethyl)aniline

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-5-(trifluoromethyl)aniline (PubChem CID 102837817) has the molecular formula C13H10BrClF3NS and a molecular weight of 384.65 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-5-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-5-(trifluoromethyl)aniline
PubChem CID102837817
Molecular FormulaC13H10BrClF3NS
Molecular Weight384.65 g/mol
Exact Mass382.94
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-5-(trifluoromethyl)aniline
SMILESCc1sc(CNc2cc(Cl)cc(C(F)(F)F)c2)cc1Br
InChIInChI=1S/C13H10BrClF3NS/c1-7-12(14)5-11(20-7)6-19-10-3-8(13(16,17)18)2-9(15)4-10/h2-5,19H,6H2,1H3
InChIKeyPQBVUQNGTSCYOI-UHFFFAOYSA-N
XLogP6.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-5-(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

Related Compounds

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-chloro-3-(trifluoromethyl)aniline
CID 102831451
3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)aniline
CID 116699159
N-[(4-bromo-3-methylphenyl)methyl]-3-chloro-5-(trifluoromethyl)aniline
CID 116698872
3-chloro-N-(2,2-dimethylpropyl)-5-(trifluoromethyl)aniline
CID 116699062
5-[[3-chloro-5-(trifluoromethyl)anilino]methyl]thiophene-3-carboxylic acid
CID 116698869
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-6-(2,2,2-trifluoroethoxy)pyridin-3-amine
CID 102831930
2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 102837222
4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-methylaniline
CID 102830288
3-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)aniline
CID 104921789
3-chloro-N-[(5-methyl-3-pyridinyl)methyl]-5-(trifluoromethyl)aniline
CID 102881103
2-[3-chloro-5-(trifluoromethyl)anilino]acetonitrile
CID 116699571
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline
CID 102836995

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-5-(trifluoromethyl)aniline?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-5-(trifluoromethyl)aniline (CID 102837817) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-5-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-5-(trifluoromethyl)aniline?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-5-(trifluoromethyl)aniline is Cc1sc(CNc2cc(Cl)cc(C(F)(F)F)c2)cc1Br.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-5-(trifluoromethyl)aniline?
The InChIKey is PQBVUQNGTSCYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClF3NS/c1-7-12(14)5-11(20-7)6-19-10-3-8(13(16,17)18)2-9(15)4-10/h2-5,19H,6H2,1H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-5-(trifluoromethyl)aniline?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-5-(trifluoromethyl)aniline has a molecular weight of 384.65 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-5-(trifluoromethyl)aniline is sourced from PubChem (CID 102837817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).