2-fluoro-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline

C14H13FN2O3S — CID 79129353

IUPAC2-fluoro-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline
SMILESCOc1ccc(CSc2ccc(N)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13FN2O3S/c1-20-14-5-2-9(6-13(14)17(18)19)8-21-10-3-4-12(16)11(15)7-10/h2-7H,8,16H2,1H3
InChIKeyKXWXDLHDRNAEBP-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.62
Rot. Bonds5

About 2-fluoro-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline

2-fluoro-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline (PubChem CID 79129353) has the molecular formula C14H13FN2O3S and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-fluoro-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline
PubChem CID79129353
Molecular FormulaC14H13FN2O3S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Name2-fluoro-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline
SMILESCOc1ccc(CSc2ccc(N)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13FN2O3S/c1-20-14-5-2-9(6-13(14)17(18)19)8-21-10-3-4-12(16)11(15)7-10/h2-7H,8,16H2,1H3
InChIKeyKXWXDLHDRNAEBP-UHFFFAOYSA-N
XLogP3.62
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-chloro-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline
CID 79525147
6-[(4-methoxy-3-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43301452
5-[(4-methoxyphenyl)methylsulfanyl]-2-nitroaniline
CID 58010335
4-[(3,4-difluorophenyl)methylsulfanyl]-2-fluoroaniline
CID 82918266
1-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66218983
4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
CID 43299370
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol
CID 43502604
3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butan-1-ol
CID 66137956
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid
CID 105353097
N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 55103758
N'-[(4-fluorophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]ethane-1,2-diamine
CID 23912116
4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline?
The IUPAC name of 2-fluoro-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline (CID 79129353) is 2-fluoro-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 2-fluoro-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline?
The canonical SMILES for 2-fluoro-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline is COc1ccc(CSc2ccc(N)c(F)c2)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline?
The InChIKey is KXWXDLHDRNAEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3S/c1-20-14-5-2-9(6-13(14)17(18)19)8-21-10-3-4-12(16)11(15)7-10/h2-7H,8,16H2,1H3.
What are the key properties of 2-fluoro-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline?
2-fluoro-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline has a molecular weight of 308.33 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 79129353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).