2-fluoro-5-methoxy-4-nitro-N-(thiophen-3-ylmethyl)aniline

C12H11FN2O3S — CID 103883268

IUPAC2-fluoro-5-methoxy-4-nitro-N-(thiophen-3-ylmethyl)aniline
SMILESCOc1cc(NCc2ccsc2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11FN2O3S/c1-18-12-5-10(9(13)4-11(12)15(16)17)14-6-8-2-3-19-7-8/h2-5,7,14H,6H2,1H3
InChIKeyLLNPDPKZYQJETE-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.42
Rot. Bonds5

About 2-fluoro-5-methoxy-4-nitro-N-(thiophen-3-ylmethyl)aniline

2-fluoro-5-methoxy-4-nitro-N-(thiophen-3-ylmethyl)aniline (PubChem CID 103883268) has the molecular formula C12H11FN2O3S and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-4-nitro-N-(thiophen-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-fluoro-5-methoxy-4-nitro-N-(thiophen-3-ylmethyl)aniline
PubChem CID103883268
Molecular FormulaC12H11FN2O3S
Molecular Weight282.30 g/mol
Exact Mass282.05
IUPAC Name2-fluoro-5-methoxy-4-nitro-N-(thiophen-3-ylmethyl)aniline
SMILESCOc1cc(NCc2ccsc2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11FN2O3S/c1-18-12-5-10(9(13)4-11(12)15(16)17)14-6-8-2-3-19-7-8/h2-5,7,14H,6H2,1H3
InChIKeyLLNPDPKZYQJETE-UHFFFAOYSA-N
XLogP3.42
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.42
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'}

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Related Compounds

2-fluoro-5-methoxy-4-nitro-N-(1-thiophen-3-ylpropan-2-yl)aniline
CID 103883288
N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-5-methoxy-4-nitroaniline
CID 103883278
5-fluoro-4-iodo-2-nitro-N-(thiophen-3-ylmethyl)aniline
CID 66100254
4,5-dimethoxy-2-nitro-N-(2-thiophen-3-ylethyl)aniline
CID 83005504
4-fluoro-5-methoxy-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133359901
2-fluoro-5-methoxy-N-(3-methoxypropyl)-4-nitroaniline
CID 103867385
3,5-difluoro-2-nitro-N-(thiophen-3-ylmethyl)aniline
CID 113325525
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
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-6-nitro-N-(thiophen-3-ylmethyl)aniline
CID 81309803

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-4-nitro-N-(thiophen-3-ylmethyl)aniline?
The IUPAC name of 2-fluoro-5-methoxy-4-nitro-N-(thiophen-3-ylmethyl)aniline (CID 103883268) is 2-fluoro-5-methoxy-4-nitro-N-(thiophen-3-ylmethyl)aniline.
What is the SMILES notation for 2-fluoro-5-methoxy-4-nitro-N-(thiophen-3-ylmethyl)aniline?
The canonical SMILES for 2-fluoro-5-methoxy-4-nitro-N-(thiophen-3-ylmethyl)aniline is COc1cc(NCc2ccsc2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-5-methoxy-4-nitro-N-(thiophen-3-ylmethyl)aniline?
The InChIKey is LLNPDPKZYQJETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3S/c1-18-12-5-10(9(13)4-11(12)15(16)17)14-6-8-2-3-19-7-8/h2-5,7,14H,6H2,1H3.
What are the key properties of 2-fluoro-5-methoxy-4-nitro-N-(thiophen-3-ylmethyl)aniline?
2-fluoro-5-methoxy-4-nitro-N-(thiophen-3-ylmethyl)aniline has a molecular weight of 282.30 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-4-nitro-N-(thiophen-3-ylmethyl)aniline is sourced from PubChem (CID 103883268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).