N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(difluoromethoxy)-4-methoxyaniline

C13H11BrClF2NO2S — CID 102833403

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(difluoromethoxy)-4-methoxyaniline
SMILESCOc1ccc(NCc2cc(Br)c(Cl)s2)cc1OC(F)F
InChIInChI=1S/C13H11BrClF2NO2S/c1-19-10-3-2-7(4-11(10)20-13(16)17)18-6-8-5-9(14)12(15)21-8/h2-5,13,18H,6H2,1H3
InChIKeyNSADTRBPIVEAAI-UHFFFAOYSA-N
MW398.66 g/mol
LogP5.39
Rot. Bonds6

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(difluoromethoxy)-4-methoxyaniline

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(difluoromethoxy)-4-methoxyaniline (PubChem CID 102833403) has the molecular formula C13H11BrClF2NO2S and a molecular weight of 398.66 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(difluoromethoxy)-4-methoxyaniline.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(difluoromethoxy)-4-methoxyaniline
PubChem CID102833403
Molecular FormulaC13H11BrClF2NO2S
Molecular Weight398.66 g/mol
Exact Mass396.94
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(difluoromethoxy)-4-methoxyaniline
SMILESCOc1ccc(NCc2cc(Br)c(Cl)s2)cc1OC(F)F
InChIInChI=1S/C13H11BrClF2NO2S/c1-19-10-3-2-7(4-11(10)20-13(16)17)18-6-8-5-9(14)12(15)21-8/h2-5,13,18H,6H2,1H3
InChIKeyNSADTRBPIVEAAI-UHFFFAOYSA-N
XLogP5.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.66
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(difluoromethoxy)-4-methoxyaniline 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-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dimethoxyaniline
CID 102830299
4-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoroaniline
CID 102836173
3-(difluoromethoxy)-4-methoxy-N-[(4-methylphenyl)methyl]aniline
CID 43731316
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-chloro-4-methylaniline
CID 102830042
3-(difluoromethoxy)-4-methoxy-N-(pyridin-4-ylmethyl)aniline
CID 43731334
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-5-methoxyaniline
CID 114262713
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-methylsulfanylaniline
CID 102830221
6-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]naphthalen-2-amine
CID 102836645
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 102830092
3-(difluoromethoxy)-4-methoxy-N-(2-methylbutyl)aniline
CID 43731307
4-bromo-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 79479165
5-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-fluorobenzamide
CID 102832679

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(difluoromethoxy)-4-methoxyaniline?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(difluoromethoxy)-4-methoxyaniline (CID 102833403) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(difluoromethoxy)-4-methoxyaniline.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(difluoromethoxy)-4-methoxyaniline?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(difluoromethoxy)-4-methoxyaniline is COc1ccc(NCc2cc(Br)c(Cl)s2)cc1OC(F)F.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(difluoromethoxy)-4-methoxyaniline?
The InChIKey is NSADTRBPIVEAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClF2NO2S/c1-19-10-3-2-7(4-11(10)20-13(16)17)18-6-8-5-9(14)12(15)21-8/h2-5,13,18H,6H2,1H3.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(difluoromethoxy)-4-methoxyaniline?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(difluoromethoxy)-4-methoxyaniline has a molecular weight of 398.66 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(difluoromethoxy)-4-methoxyaniline is sourced from PubChem (CID 102833403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).