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

C12H10BrFN2O3S — CID 103883278

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline
SMILESCOc1cc(NCc2cc(Br)cs2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10BrFN2O3S/c1-19-12-4-10(9(14)3-11(12)16(17)18)15-5-8-2-7(13)6-20-8/h2-4,6,15H,5H2,1H3
InChIKeyXHWMXDDCNHBCHL-UHFFFAOYSA-N
MW361.19 g/mol
LogP4.18
Rot. Bonds5

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

N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline (PubChem CID 103883278) has the molecular formula C12H10BrFN2O3S and a molecular weight of 361.19 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline
PubChem CID103883278
Molecular FormulaC12H10BrFN2O3S
Molecular Weight361.19 g/mol
Exact Mass359.96
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline
SMILESCOc1cc(NCc2cc(Br)cs2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10BrFN2O3S/c1-19-12-4-10(9(14)3-11(12)16(17)18)15-5-8-2-7(13)6-20-8/h2-4,6,15H,5H2,1H3
InChIKeyXHWMXDDCNHBCHL-UHFFFAOYSA-N
XLogP4.18
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

2-fluoro-5-methoxy-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 103883268
N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-iodo-2-nitroaniline
CID 66101636
2-fluoro-5-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-nitroaniline
CID 103883301
2-fluoro-5-methoxy-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-nitroaniline
CID 103883309
2-fluoro-5-methoxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitroaniline
CID 103883383
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline
CID 106374048
2-fluoro-5-methoxy-N-(3-methoxypropyl)-4-nitroaniline
CID 103867385
1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 102809457
2-fluoro-5-methoxy-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)aniline
CID 107260545
N-[(4-bromothiophen-2-yl)methyl]-4-methoxy-3-nitrobenzamide
CID 60794569
6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol
CID 103918152
2-fluoro-5-methoxy-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline
CID 104705696

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline (CID 103883278) is N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline is COc1cc(NCc2cc(Br)cs2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline?
The InChIKey is XHWMXDDCNHBCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O3S/c1-19-12-4-10(9(14)3-11(12)16(17)18)15-5-8-2-7(13)6-20-8/h2-4,6,15H,5H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline?
N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline has a molecular weight of 361.19 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline is sourced from PubChem (CID 103883278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).