N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-difluoro-5-nitroaniline

C12H9BrF2N2O2S — CID 102833199

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-difluoro-5-nitroaniline
SMILESCc1sc(CNc2cc([N+](=O)[O-])c(F)cc2F)cc1Br
InChIInChI=1S/C12H9BrF2N2O2S/c1-6-8(13)2-7(20-6)5-16-11-4-12(17(18)19)10(15)3-9(11)14/h2-4,16H,5H2,1H3
InChIKeyAUNYRAPWAGYLSF-UHFFFAOYSA-N
MW363.18 g/mol
LogP4.62
Rot. Bonds4

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-difluoro-5-nitroaniline

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-difluoro-5-nitroaniline (PubChem CID 102833199) has the molecular formula C12H9BrF2N2O2S and a molecular weight of 363.18 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-difluoro-5-nitroaniline.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-difluoro-5-nitroaniline
PubChem CID102833199
Molecular FormulaC12H9BrF2N2O2S
Molecular Weight363.18 g/mol
Exact Mass361.95
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-difluoro-5-nitroaniline
SMILESCc1sc(CNc2cc([N+](=O)[O-])c(F)cc2F)cc1Br
InChIInChI=1S/C12H9BrF2N2O2S/c1-6-8(13)2-7(20-6)5-16-11-4-12(17(18)19)10(15)3-9(11)14/h2-4,16H,5H2,1H3
InChIKeyAUNYRAPWAGYLSF-UHFFFAOYSA-N
XLogP4.62
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.18
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoroaniline
CID 102830284
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 102832900
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-chloro-4-nitroaniline
CID 102837137
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,5,6-tetrafluoroaniline
CID 107643706
N-benzyl-2,4-difluoro-5-nitroaniline
CID 43725145
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,3,4,5,6-pentafluoroaniline
CID 102836995
N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline
CID 103883278
N-[(2,4-difluorophenyl)methyl]-2,4-difluoro-5-nitroaniline
CID 43725093
2,4-difluoro-5-nitro-N-(thiadiazol-4-ylmethyl)aniline
CID 43725199
2,4-difluoro-5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 43725070
2-[(2,4-difluoro-5-nitroanilino)methyl]-6-methylphenol
CID 115951355
N'-tert-butyl-N-(2,4-difluoro-5-nitrophenyl)ethane-1,2-diamine
CID 107445129

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-difluoro-5-nitroaniline?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-difluoro-5-nitroaniline (CID 102833199) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-difluoro-5-nitroaniline.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-difluoro-5-nitroaniline?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-difluoro-5-nitroaniline is Cc1sc(CNc2cc([N+](=O)[O-])c(F)cc2F)cc1Br.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-difluoro-5-nitroaniline?
The InChIKey is AUNYRAPWAGYLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2N2O2S/c1-6-8(13)2-7(20-6)5-16-11-4-12(17(18)19)10(15)3-9(11)14/h2-4,16H,5H2,1H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-difluoro-5-nitroaniline?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-difluoro-5-nitroaniline has a molecular weight of 363.18 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-difluoro-5-nitroaniline is sourced from PubChem (CID 102833199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).