1-[2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine

C16H17FN2O2S — CID 11267178

IUPAC1-[2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
SMILESCc1cc([N+](=O)[O-])c(Sc2ccccc2CN(C)C)cc1F
InChIInChI=1S/C16H17FN2O2S/c1-11-8-14(19(20)21)16(9-13(11)17)22-15-7-5-4-6-12(15)10-18(2)3/h4-9H,10H2,1-3H3
InChIKeyVRHSHXBRDNJOFQ-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.26
Rot. Bonds5

About 1-[2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine

1-[2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine (PubChem CID 11267178) has the molecular formula C16H17FN2O2S and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-[2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
PubChem CID11267178
Molecular FormulaC16H17FN2O2S
Molecular Weight320.39 g/mol
Exact Mass320.10
IUPAC Name1-[2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
SMILESCc1cc([N+](=O)[O-])c(Sc2ccccc2CN(C)C)cc1F
InChIInChI=1S/C16H17FN2O2S/c1-11-8-14(19(20)21)16(9-13(11)17)22-15-7-5-4-6-12(15)10-18(2)3/h4-9H,10H2,1-3H3
InChIKeyVRHSHXBRDNJOFQ-UHFFFAOYSA-N
XLogP4.26
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.26
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine (CID 11267178) is 1-[2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine is Cc1cc([N+](=O)[O-])c(Sc2ccccc2CN(C)C)cc1F.
What is the InChIKey of 1-[2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
The InChIKey is VRHSHXBRDNJOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2S/c1-11-8-14(19(20)21)16(9-13(11)17)22-15-7-5-4-6-12(15)10-18(2)3/h4-9H,10H2,1-3H3.
What are the key properties of 1-[2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine?
1-[2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine has a molecular weight of 320.39 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-fluoro-4-methyl-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 11267178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).