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

C13H13FN2O3S — CID 43781463

IUPAC4-fluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-nitroaniline
SMILESCSCc1ccc(CNc2ccc(F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C13H13FN2O3S/c1-20-8-11-4-3-10(19-11)7-15-12-5-2-9(14)6-13(12)16(17)18/h2-6,15H,7-8H2,1H3
InChIKeyYCRMADONVNFVMM-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.80
Rot. Bonds6

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

4-fluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-nitroaniline (PubChem CID 43781463) has the molecular formula C13H13FN2O3S and a molecular weight of 296.32 g/mol. Its IUPAC name is 4-fluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-fluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-nitroaniline
PubChem CID43781463
Molecular FormulaC13H13FN2O3S
Molecular Weight296.32 g/mol
Exact Mass296.06
IUPAC Name4-fluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-nitroaniline
SMILESCSCc1ccc(CNc2ccc(F)cc2[N+](=O)[O-])o1
InChIInChI=1S/C13H13FN2O3S/c1-20-8-11-4-3-10(19-11)7-15-12-5-2-9(14)6-13(12)16(17)18/h2-6,15H,7-8H2,1H3
InChIKeyYCRMADONVNFVMM-UHFFFAOYSA-N
XLogP3.80
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.80
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

4-fluoro-N-(furan-2-ylmethyl)-2-nitroaniline
CID 43218082
4-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-nitroaniline
CID 43785550
5-[(4-fluoro-2-nitroanilino)methyl]furan-3-carboxylic acid
CID 104608316
2,4,5-trifluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 55118351
2,4-difluoro-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 43763852
4-[(5-ethylfuran-2-yl)methylamino]-3-nitrophenol
CID 62345637
N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-2-nitroaniline
CID 60966044
4-fluoro-N-[(5-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43685252
4-fluoro-2-nitro-N-[(2,4,6-trimethylphenyl)methyl]aniline
CID 43685274
2,6-difluoro-4-[(4-fluoro-2-nitroanilino)methyl]phenol
CID 79882230
3,5-difluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43765070
4-fluoro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 43218044

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-nitroaniline?
The IUPAC name of 4-fluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-nitroaniline (CID 43781463) is 4-fluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-nitroaniline.
What is the SMILES notation for 4-fluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-nitroaniline?
The canonical SMILES for 4-fluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-nitroaniline is CSCc1ccc(CNc2ccc(F)cc2[N+](=O)[O-])o1.
What is the InChIKey of 4-fluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-nitroaniline?
The InChIKey is YCRMADONVNFVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3S/c1-20-8-11-4-3-10(19-11)7-15-12-5-2-9(14)6-13(12)16(17)18/h2-6,15H,7-8H2,1H3.
What are the key properties of 4-fluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-nitroaniline?
4-fluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-nitroaniline has a molecular weight of 296.32 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-nitroaniline is sourced from PubChem (CID 43781463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).