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

C14H15FN2O2S — CID 106013350

IUPACN-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline
SMILESCCc1ccc(CNc2cc(C)c(F)cc2[N+](=O)[O-])s1
InChIInChI=1S/C14H15FN2O2S/c1-3-10-4-5-11(20-10)8-16-13-6-9(2)12(15)7-14(13)17(18)19/h4-7,16H,3,8H2,1-2H3
InChIKeyOJJHILYFAJEDJT-UHFFFAOYSA-N
MW294.35 g/mol
LogP4.28
Rot. Bonds5

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

N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline (PubChem CID 106013350) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline
PubChem CID106013350
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC NameN-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline
SMILESCCc1ccc(CNc2cc(C)c(F)cc2[N+](=O)[O-])s1
InChIInChI=1S/C14H15FN2O2S/c1-3-10-4-5-11(20-10)8-16-13-6-9(2)12(15)7-14(13)17(18)19/h4-7,16H,3,8H2,1-2H3
InChIKeyOJJHILYFAJEDJT-UHFFFAOYSA-N
XLogP4.28
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.28
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

N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-2-nitroaniline
CID 60966044
N-[(5-ethylthiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline
CID 81309972
N-[(5-ethylthiophen-2-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310881
4-fluoro-N-[(5-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43685252
N'-(4-fluoro-5-methyl-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 103594147
4-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-nitroaniline
CID 66111835
4-fluoro-5-methyl-2-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 103591460
4-fluoro-5-methyl-2-nitro-N-prop-2-enylaniline
CID 103591656
1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol
CID 103591758
3-N-[(5-ethylthiophen-2-yl)methyl]-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 106015222
4-fluoro-5-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline
CID 103591678
N-[(5-ethylthiophen-2-yl)methyl]-4-iodo-2-methylaniline
CID 63440748

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline?
The IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline (CID 106013350) is N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline.
What is the SMILES notation for N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline?
The canonical SMILES for N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline is CCc1ccc(CNc2cc(C)c(F)cc2[N+](=O)[O-])s1.
What is the InChIKey of N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline?
The InChIKey is OJJHILYFAJEDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-3-10-4-5-11(20-10)8-16-13-6-9(2)12(15)7-14(13)17(18)19/h4-7,16H,3,8H2,1-2H3.
What are the key properties of N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline?
N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline has a molecular weight of 294.35 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline is sourced from PubChem (CID 106013350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).