1-[2-[4-(3-fluoropropyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine

C18H21FN2O2S — CID 11256553

IUPAC1-[2-[4-(3-fluoropropyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccccc1Sc1ccc(CCCF)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21FN2O2S/c1-20(2)13-15-7-3-4-8-17(15)24-18-10-9-14(6-5-11-19)12-16(18)21(22)23/h3-4,7-10,12H,5-6,11,13H2,1-2H3
InChIKeyJAJGFQNIBSWSEQ-UHFFFAOYSA-N
MW348.44 g/mol
LogP4.71
Rot. Bonds8

About 1-[2-[4-(3-fluoropropyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine

1-[2-[4-(3-fluoropropyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine (PubChem CID 11256553) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-[2-[4-(3-fluoropropyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2-[4-(3-fluoropropyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine
PubChem CID11256553
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name1-[2-[4-(3-fluoropropyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccccc1Sc1ccc(CCCF)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21FN2O2S/c1-20(2)13-15-7-3-4-8-17(15)24-18-10-9-14(6-5-11-19)12-16(18)21(22)23/h3-4,7-10,12H,5-6,11,13H2,1-2H3
InChIKeyJAJGFQNIBSWSEQ-UHFFFAOYSA-N
XLogP4.71
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.71
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-[4-(3-fluoropropyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2-[4-(3-fluoropropyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine (CID 11256553) is 1-[2-[4-(3-fluoropropyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2-[4-(3-fluoropropyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2-[4-(3-fluoropropyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine is CN(C)Cc1ccccc1Sc1ccc(CCCF)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-[4-(3-fluoropropyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine?
The InChIKey is JAJGFQNIBSWSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-20(2)13-15-7-3-4-8-17(15)24-18-10-9-14(6-5-11-19)12-16(18)21(22)23/h3-4,7-10,12H,5-6,11,13H2,1-2H3.
What are the key properties of 1-[2-[4-(3-fluoropropyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine?
1-[2-[4-(3-fluoropropyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine has a molecular weight of 348.44 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-fluoropropyl)-2-nitrophenyl]sulfanylphenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 11256553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).