4-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-nitroaniline

C11H7Br2FN2O2S — CID 66111835

IUPAC4-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1NCc1ccc(Br)s1
InChIInChI=1S/C11H7Br2FN2O2S/c12-7-3-10(16(17)18)9(4-8(7)14)15-5-6-1-2-11(13)19-6/h1-4,15H,5H2
InChIKeyFJJCHDCOOUOBJU-UHFFFAOYSA-N
MW410.06 g/mol
LogP4.93
Rot. Bonds4

About 4-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-nitroaniline

4-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-nitroaniline (PubChem CID 66111835) has the molecular formula C11H7Br2FN2O2S and a molecular weight of 410.06 g/mol. Its IUPAC name is 4-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-nitroaniline
PubChem CID66111835
Molecular FormulaC11H7Br2FN2O2S
Molecular Weight410.06 g/mol
Exact Mass407.86
IUPAC Name4-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)c(F)cc1NCc1ccc(Br)s1
InChIInChI=1S/C11H7Br2FN2O2S/c12-7-3-10(16(17)18)9(4-8(7)14)15-5-6-1-2-11(13)19-6/h1-4,15H,5H2
InChIKeyFJJCHDCOOUOBJU-UHFFFAOYSA-N
XLogP4.93
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.06
LogP ≤ 54.93
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-[(5-bromothiophen-2-yl)methyl]-2-nitroaniline
CID 43426520
4-bromo-N-[(2-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 66111644
2-bromo-N-[(5-bromothiophen-2-yl)methyl]-4-nitroaniline
CID 43742297
4-bromo-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 66110672
5-bromo-4-fluoro-N-[(4-fluorophenyl)methyl]-2-nitroaniline
CID 116736904
N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline
CID 106013350
N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-fluoro-2-nitroaniline
CID 116739576
4-bromo-5-fluoro-N-(1H-imidazol-2-ylmethyl)-2-nitroaniline
CID 66111461
3-(4-bromo-5-fluoro-2-nitroanilino)-2,2-dimethylpropan-1-ol
CID 113294087
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-chloro-2-nitroaniline
CID 102832265
4-bromo-5-fluoro-N-[2-(furan-2-yl)ethyl]-2-nitroaniline
CID 66112225
2-bromo-N-[(5-bromothiophen-2-yl)methyl]-4-fluoroaniline
CID 28938849

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-nitroaniline?
The IUPAC name of 4-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-nitroaniline (CID 66111835) is 4-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-nitroaniline?
The canonical SMILES for 4-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-nitroaniline is O=[N+]([O-])c1cc(Br)c(F)cc1NCc1ccc(Br)s1.
What is the InChIKey of 4-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-nitroaniline?
The InChIKey is FJJCHDCOOUOBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Br2FN2O2S/c12-7-3-10(16(17)18)9(4-8(7)14)15-5-6-1-2-11(13)19-6/h1-4,15H,5H2.
What are the key properties of 4-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-nitroaniline?
4-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-nitroaniline has a molecular weight of 410.06 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-nitroaniline is sourced from PubChem (CID 66111835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).