3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline

C13H13FN2O2S — CID 47389861

IUPAC3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline
SMILESCc1ccc(C(C)Nc2cccc(F)c2[N+](=O)[O-])s1
InChIInChI=1S/C13H13FN2O2S/c1-8-6-7-12(19-8)9(2)15-11-5-3-4-10(14)13(11)16(17)18/h3-7,9,15H,1-2H3
InChIKeyPVFBUBNWVONGJJ-UHFFFAOYSA-N
MW280.32 g/mol
LogP4.28
Rot. Bonds4

About 3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline

3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline (PubChem CID 47389861) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline
PubChem CID47389861
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline
SMILESCc1ccc(C(C)Nc2cccc(F)c2[N+](=O)[O-])s1
InChIInChI=1S/C13H13FN2O2S/c1-8-6-7-12(19-8)9(2)15-11-5-3-4-10(14)13(11)16(17)18/h3-7,9,15H,1-2H3
InChIKeyPVFBUBNWVONGJJ-UHFFFAOYSA-N
XLogP4.28
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
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

3-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
CID 112697249
3-fluoro-N-[1-(4-fluorophenyl)ethyl]-2-nitroaniline
CID 61226059
4-fluoro-5-methoxy-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline
CID 133360060
2,4-difluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-6-nitroaniline
CID 81310580
2-N-(3-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733586
2-(3-fluoro-2-nitroanilino)propan-1-ol
CID 60789950
4-bromo-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline
CID 43746610
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-2-nitroaniline
CID 133350682
2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43742440
3-(3-fluoro-2-nitroanilino)butan-1-ol
CID 79003358
methyl 2-(3-fluoro-2-nitroanilino)propanoate
CID 60790084
3-N-[1-(2-fluorophenyl)ethyl]-2-nitrobenzene-1,3-diamine
CID 80802207

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline?
The IUPAC name of 3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline (CID 47389861) is 3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline is Cc1ccc(C(C)Nc2cccc(F)c2[N+](=O)[O-])s1.
What is the InChIKey of 3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline?
The InChIKey is PVFBUBNWVONGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-8-6-7-12(19-8)9(2)15-11-5-3-4-10(14)13(11)16(17)18/h3-7,9,15H,1-2H3.
What are the key properties of 3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline?
3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline has a molecular weight of 280.32 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 47389861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).