4-fluoro-2-nitro-N-(1-thiophen-2-ylbutyl)aniline

C14H15FN2O2S — CID 114449231

IUPAC4-fluoro-2-nitro-N-(1-thiophen-2-ylbutyl)aniline
SMILESCCCC(Nc1ccc(F)cc1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C14H15FN2O2S/c1-2-4-12(14-5-3-8-20-14)16-11-7-6-10(15)9-13(11)17(18)19/h3,5-9,12,16H,2,4H2,1H3
InChIKeyFWVRTWJDLOLKHS-UHFFFAOYSA-N
MW294.35 g/mol
LogP4.75
Rot. Bonds6

About 4-fluoro-2-nitro-N-(1-thiophen-2-ylbutyl)aniline

4-fluoro-2-nitro-N-(1-thiophen-2-ylbutyl)aniline (PubChem CID 114449231) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-fluoro-2-nitro-N-(1-thiophen-2-ylbutyl)aniline.

Molecular Properties

Compound Name4-fluoro-2-nitro-N-(1-thiophen-2-ylbutyl)aniline
PubChem CID114449231
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Name4-fluoro-2-nitro-N-(1-thiophen-2-ylbutyl)aniline
SMILESCCCC(Nc1ccc(F)cc1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C14H15FN2O2S/c1-2-4-12(14-5-3-8-20-14)16-11-7-6-10(15)9-13(11)17(18)19/h3,5-9,12,16H,2,4H2,1H3
InChIKeyFWVRTWJDLOLKHS-UHFFFAOYSA-N
XLogP4.75
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 54.75
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

5-chloro-2-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)aniline
CID 115555811
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109
4-ethoxy-2-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 60781040
4-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 133336501
4-[1-(4-fluoro-2-nitroanilino)propyl]phenol
CID 43685294
4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43685298
4-fluoro-N-(4-methylsulfonylbutan-2-yl)-2-nitroaniline
CID 133386764
2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733393
2-(difluoromethyl)-1-N-(1-thiophen-2-ylbutyl)benzene-1,4-diamine
CID 63734265
4-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 55393809
1-ethyl-3-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)pyrazol-5-amine
CID 66010845
5-fluoro-2-nitro-N-pentan-2-ylaniline
CID 62377790

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-nitro-N-(1-thiophen-2-ylbutyl)aniline?
The IUPAC name of 4-fluoro-2-nitro-N-(1-thiophen-2-ylbutyl)aniline (CID 114449231) is 4-fluoro-2-nitro-N-(1-thiophen-2-ylbutyl)aniline.
What is the SMILES notation for 4-fluoro-2-nitro-N-(1-thiophen-2-ylbutyl)aniline?
The canonical SMILES for 4-fluoro-2-nitro-N-(1-thiophen-2-ylbutyl)aniline is CCCC(Nc1ccc(F)cc1[N+](=O)[O-])c1cccs1.
What is the InChIKey of 4-fluoro-2-nitro-N-(1-thiophen-2-ylbutyl)aniline?
The InChIKey is FWVRTWJDLOLKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-2-4-12(14-5-3-8-20-14)16-11-7-6-10(15)9-13(11)17(18)19/h3,5-9,12,16H,2,4H2,1H3.
What are the key properties of 4-fluoro-2-nitro-N-(1-thiophen-2-ylbutyl)aniline?
4-fluoro-2-nitro-N-(1-thiophen-2-ylbutyl)aniline has a molecular weight of 294.35 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-nitro-N-(1-thiophen-2-ylbutyl)aniline is sourced from PubChem (CID 114449231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).