N-(1-ethylsulfanylpropan-2-yl)-2-fluoro-5-methoxy-4-nitroaniline

C12H17FN2O3S — CID 107260388

IUPACN-(1-ethylsulfanylpropan-2-yl)-2-fluoro-5-methoxy-4-nitroaniline
SMILESCCSCC(C)Nc1cc(OC)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H17FN2O3S/c1-4-19-7-8(2)14-10-6-12(18-3)11(15(16)17)5-9(10)13/h5-6,8,14H,4,7H2,1-3H3
InChIKeyMZEQMGHQMNHMDI-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.30
Rot. Bonds7

About N-(1-ethylsulfanylpropan-2-yl)-2-fluoro-5-methoxy-4-nitroaniline

N-(1-ethylsulfanylpropan-2-yl)-2-fluoro-5-methoxy-4-nitroaniline (PubChem CID 107260388) has the molecular formula C12H17FN2O3S and a molecular weight of 288.34 g/mol. Its IUPAC name is N-(1-ethylsulfanylpropan-2-yl)-2-fluoro-5-methoxy-4-nitroaniline.

Molecular Properties

Compound NameN-(1-ethylsulfanylpropan-2-yl)-2-fluoro-5-methoxy-4-nitroaniline
PubChem CID107260388
Molecular FormulaC12H17FN2O3S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC NameN-(1-ethylsulfanylpropan-2-yl)-2-fluoro-5-methoxy-4-nitroaniline
SMILESCCSCC(C)Nc1cc(OC)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H17FN2O3S/c1-4-19-7-8(2)14-10-6-12(18-3)11(15(16)17)5-9(10)13/h5-6,8,14H,4,7H2,1-3H3
InChIKeyMZEQMGHQMNHMDI-UHFFFAOYSA-N
XLogP3.30
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.30
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-N-(3-methylpentan-2-yl)-4-nitroaniline
CID 103883397
2-fluoro-5-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 103883296
4-(2-fluoro-5-methoxy-4-nitroanilino)pentanoic acid
CID 107260020
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-thiophen-3-ylpropan-2-yl)aniline
CID 103883288
2-fluoro-5-methoxy-4-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]aniline
CID 75438655
N-butan-2-yl-4,5-dimethoxy-2-nitroaniline
CID 83008526
5-(2-fluoro-5-methoxy-4-nitroanilino)pentan-2-ol
CID 107269258
4-(2-fluoro-5-methoxy-4-nitroanilino)-3-methylbutanoic acid
CID 107260046
2-fluoro-5-methoxy-N-(3-methoxypropyl)-4-nitroaniline
CID 103867385
N-ethyl-2-(2-fluoro-5-methoxy-4-nitroanilino)acetamide
CID 86802918
1-(2-fluoro-5-methoxy-4-nitroanilino)-3-methoxypropan-2-ol
CID 103867519

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylsulfanylpropan-2-yl)-2-fluoro-5-methoxy-4-nitroaniline?
The IUPAC name of N-(1-ethylsulfanylpropan-2-yl)-2-fluoro-5-methoxy-4-nitroaniline (CID 107260388) is N-(1-ethylsulfanylpropan-2-yl)-2-fluoro-5-methoxy-4-nitroaniline.
What is the SMILES notation for N-(1-ethylsulfanylpropan-2-yl)-2-fluoro-5-methoxy-4-nitroaniline?
The canonical SMILES for N-(1-ethylsulfanylpropan-2-yl)-2-fluoro-5-methoxy-4-nitroaniline is CCSCC(C)Nc1cc(OC)c([N+](=O)[O-])cc1F.
What is the InChIKey of N-(1-ethylsulfanylpropan-2-yl)-2-fluoro-5-methoxy-4-nitroaniline?
The InChIKey is MZEQMGHQMNHMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3S/c1-4-19-7-8(2)14-10-6-12(18-3)11(15(16)17)5-9(10)13/h5-6,8,14H,4,7H2,1-3H3.
What are the key properties of N-(1-ethylsulfanylpropan-2-yl)-2-fluoro-5-methoxy-4-nitroaniline?
N-(1-ethylsulfanylpropan-2-yl)-2-fluoro-5-methoxy-4-nitroaniline has a molecular weight of 288.34 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylsulfanylpropan-2-yl)-2-fluoro-5-methoxy-4-nitroaniline is sourced from PubChem (CID 107260388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).