N-[(5-bromothiophen-3-yl)methyl]-2,6-difluoro-N-methyl-4-(methylaminomethyl)aniline

C14H15BrF2N2S — CID 63076277

IUPACN-[(5-bromothiophen-3-yl)methyl]-2,6-difluoro-N-methyl-4-(methylaminomethyl)aniline
SMILESCNCc1cc(F)c(N(C)Cc2csc(Br)c2)c(F)c1
InChIInChI=1S/C14H15BrF2N2S/c1-18-6-9-3-11(16)14(12(17)4-9)19(2)7-10-5-13(15)20-8-10/h3-5,8,18H,6-7H2,1-2H3
InChIKeySLWHWMGVIABVEW-UHFFFAOYSA-N
MW361.26 g/mol
LogP4.14
Rot. Bonds5

About N-[(5-bromothiophen-3-yl)methyl]-2,6-difluoro-N-methyl-4-(methylaminomethyl)aniline

N-[(5-bromothiophen-3-yl)methyl]-2,6-difluoro-N-methyl-4-(methylaminomethyl)aniline (PubChem CID 63076277) has the molecular formula C14H15BrF2N2S and a molecular weight of 361.26 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-2,6-difluoro-N-methyl-4-(methylaminomethyl)aniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-2,6-difluoro-N-methyl-4-(methylaminomethyl)aniline
PubChem CID63076277
Molecular FormulaC14H15BrF2N2S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-2,6-difluoro-N-methyl-4-(methylaminomethyl)aniline
SMILESCNCc1cc(F)c(N(C)Cc2csc(Br)c2)c(F)c1
InChIInChI=1S/C14H15BrF2N2S/c1-18-6-9-3-11(16)14(12(17)4-9)19(2)7-10-5-13(15)20-8-10/h3-5,8,18H,6-7H2,1-2H3
InChIKeySLWHWMGVIABVEW-UHFFFAOYSA-N
XLogP4.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze N-[(5-bromothiophen-3-yl)methyl]-2,6-difluoro-N-methyl-4-(methylaminomethyl)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 N-[(5-bromothiophen-3-yl)methyl]-2,6-difluoro-N-methyl-4-(methylaminomethyl)aniline?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2,6-difluoro-N-methyl-4-(methylaminomethyl)aniline (CID 63076277) is N-[(5-bromothiophen-3-yl)methyl]-2,6-difluoro-N-methyl-4-(methylaminomethyl)aniline.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-2,6-difluoro-N-methyl-4-(methylaminomethyl)aniline?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-2,6-difluoro-N-methyl-4-(methylaminomethyl)aniline is CNCc1cc(F)c(N(C)Cc2csc(Br)c2)c(F)c1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-2,6-difluoro-N-methyl-4-(methylaminomethyl)aniline?
The InChIKey is SLWHWMGVIABVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2N2S/c1-18-6-9-3-11(16)14(12(17)4-9)19(2)7-10-5-13(15)20-8-10/h3-5,8,18H,6-7H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-2,6-difluoro-N-methyl-4-(methylaminomethyl)aniline?
N-[(5-bromothiophen-3-yl)methyl]-2,6-difluoro-N-methyl-4-(methylaminomethyl)aniline has a molecular weight of 361.26 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-2,6-difluoro-N-methyl-4-(methylaminomethyl)aniline is sourced from PubChem (CID 63076277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).