2,3-difluoro-6-nitro-N-(2-phenylsulfanylethyl)aniline

C14H12F2N2O2S — CID 62532646

IUPAC2,3-difluoro-6-nitro-N-(2-phenylsulfanylethyl)aniline
SMILESO=[N+]([O-])c1ccc(F)c(F)c1NCCSc1ccccc1
InChIInChI=1S/C14H12F2N2O2S/c15-11-6-7-12(18(19)20)14(13(11)16)17-8-9-21-10-4-2-1-3-5-10/h1-7,17H,8-9H2
InChIKeyQRFINERYVPLNJY-UHFFFAOYSA-N
MW310.32 g/mol
LogP4.08
Rot. Bonds6

About 2,3-difluoro-6-nitro-N-(2-phenylsulfanylethyl)aniline

2,3-difluoro-6-nitro-N-(2-phenylsulfanylethyl)aniline (PubChem CID 62532646) has the molecular formula C14H12F2N2O2S and a molecular weight of 310.32 g/mol. Its IUPAC name is 2,3-difluoro-6-nitro-N-(2-phenylsulfanylethyl)aniline.

Molecular Properties

Compound Name2,3-difluoro-6-nitro-N-(2-phenylsulfanylethyl)aniline
PubChem CID62532646
Molecular FormulaC14H12F2N2O2S
Molecular Weight310.32 g/mol
Exact Mass310.06
IUPAC Name2,3-difluoro-6-nitro-N-(2-phenylsulfanylethyl)aniline
SMILESO=[N+]([O-])c1ccc(F)c(F)c1NCCSc1ccccc1
InChIInChI=1S/C14H12F2N2O2S/c15-11-6-7-12(18(19)20)14(13(11)16)17-8-9-21-10-4-2-1-3-5-10/h1-7,17H,8-9H2
InChIKeyQRFINERYVPLNJY-UHFFFAOYSA-N
XLogP4.08
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-4-iodo-2-nitro-N-(2-phenylsulfanylethyl)aniline
CID 66101804
4-chloro-5-fluoro-2-nitro-N-(2-phenylsulfanylethyl)aniline
CID 66079326
4-(2,3-difluoro-6-nitroanilino)butan-1-ol
CID 106842471
N-[2-(2,3-difluoro-6-nitroanilino)ethyl]methanesulfonamide
CID 55086018
N-[(2-bromophenyl)methyl]-2,3-difluoro-6-nitroaniline
CID 62534012
2,3-difluoro-N-(3-methylsulfonylpropyl)-6-nitroaniline
CID 62532304
N-(2,3-difluoro-6-nitrophenyl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 55098004
2-[2-(2,3-difluoro-6-nitroanilino)ethoxy]acetamide
CID 106239487
2,3-difluoro-6-nitro-N-(2-pyridin-3-ylethyl)aniline
CID 62533658
4-bromo-2-nitro-N-(2-phenylsulfanylethyl)aniline
CID 60667122
N-(2,2-dimethylbutyl)-2,3-difluoro-6-nitroaniline
CID 103462610
3-(2,3-difluoro-6-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427624

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-6-nitro-N-(2-phenylsulfanylethyl)aniline?
The IUPAC name of 2,3-difluoro-6-nitro-N-(2-phenylsulfanylethyl)aniline (CID 62532646) is 2,3-difluoro-6-nitro-N-(2-phenylsulfanylethyl)aniline.
What is the SMILES notation for 2,3-difluoro-6-nitro-N-(2-phenylsulfanylethyl)aniline?
The canonical SMILES for 2,3-difluoro-6-nitro-N-(2-phenylsulfanylethyl)aniline is O=[N+]([O-])c1ccc(F)c(F)c1NCCSc1ccccc1.
What is the InChIKey of 2,3-difluoro-6-nitro-N-(2-phenylsulfanylethyl)aniline?
The InChIKey is QRFINERYVPLNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2S/c15-11-6-7-12(18(19)20)14(13(11)16)17-8-9-21-10-4-2-1-3-5-10/h1-7,17H,8-9H2.
What are the key properties of 2,3-difluoro-6-nitro-N-(2-phenylsulfanylethyl)aniline?
2,3-difluoro-6-nitro-N-(2-phenylsulfanylethyl)aniline has a molecular weight of 310.32 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-6-nitro-N-(2-phenylsulfanylethyl)aniline is sourced from PubChem (CID 62532646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).