(1R)-1-[3-fluoro-4-(2-nitrophenyl)sulfanylphenyl]ethanamine

C14H13FN2O2S — CID 63370294

IUPAC(1R)-1-[3-fluoro-4-(2-nitrophenyl)sulfanylphenyl]ethanamine
SMILESC[C@@H](N)c1ccc(Sc2ccccc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H13FN2O2S/c1-9(16)10-6-7-13(11(15)8-10)20-14-5-3-2-4-12(14)17(18)19/h2-9H,16H2,1H3/t9-/m1/s1
InChIKeyZMEJBVKMZLKWNY-SECBINFHSA-N
MW292.33 g/mol
LogP3.90
Rot. Bonds4

About (1R)-1-[3-fluoro-4-(2-nitrophenyl)sulfanylphenyl]ethanamine

(1R)-1-[3-fluoro-4-(2-nitrophenyl)sulfanylphenyl]ethanamine (PubChem CID 63370294) has the molecular formula C14H13FN2O2S and a molecular weight of 292.33 g/mol. Its IUPAC name is (1R)-1-[3-fluoro-4-(2-nitrophenyl)sulfanylphenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[3-fluoro-4-(2-nitrophenyl)sulfanylphenyl]ethanamine
PubChem CID63370294
Molecular FormulaC14H13FN2O2S
Molecular Weight292.33 g/mol
Exact Mass292.07
IUPAC Name(1R)-1-[3-fluoro-4-(2-nitrophenyl)sulfanylphenyl]ethanamine
SMILESC[C@@H](N)c1ccc(Sc2ccccc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H13FN2O2S/c1-9(16)10-6-7-13(11(15)8-10)20-14-5-3-2-4-12(14)17(18)19/h2-9H,16H2,1H3/t9-/m1/s1
InChIKeyZMEJBVKMZLKWNY-SECBINFHSA-N
XLogP3.90
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.90
H-Bond Donors ≤ 51
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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Related Compounds

(1S)-1-[3-bromo-4-(2-nitrophenyl)sulfanylphenyl]ethanamine
CID 63370338
(1R)-1-[5-fluoro-2-(2-nitrophenyl)sulfanylphenyl]ethanamine
CID 63370307
(1R)-1-[3-fluoro-4-(2-nitrophenoxy)phenyl]ethanamine
CID 63370152
1-(4-fluoro-3-nitrophenyl)ethanamine
CID 55283100
1-[4-(2-chloro-6-nitrophenoxy)-3-fluorophenyl]ethanamine
CID 107717151
1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene
CID 62690853
(1R)-1-[3-fluoro-4-(4-fluoro-2-nitrophenoxy)phenyl]ethanamine
CID 63369894
1-[3-fluoro-4-(4-fluoro-2-nitrophenoxy)phenyl]ethanamine
CID 62367686
(1R)-1-[4-(2,5-difluorophenyl)sulfanyl-3-fluorophenyl]ethanamine
CID 63370213
1-nitro-2-(4-propan-2-ylphenyl)sulfanylbenzene
CID 59410267
(1R)-1-(3-fluoro-4-naphthalen-2-ylsulfanylphenyl)ethanamine
CID 63533664
(1S)-1-[3-fluoro-4-(4-methyl-2-nitrophenoxy)phenyl]ethanamine
CID 78937894

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-fluoro-4-(2-nitrophenyl)sulfanylphenyl]ethanamine?
The IUPAC name of (1R)-1-[3-fluoro-4-(2-nitrophenyl)sulfanylphenyl]ethanamine (CID 63370294) is (1R)-1-[3-fluoro-4-(2-nitrophenyl)sulfanylphenyl]ethanamine.
What is the SMILES notation for (1R)-1-[3-fluoro-4-(2-nitrophenyl)sulfanylphenyl]ethanamine?
The canonical SMILES for (1R)-1-[3-fluoro-4-(2-nitrophenyl)sulfanylphenyl]ethanamine is C[C@@H](N)c1ccc(Sc2ccccc2[N+](=O)[O-])c(F)c1.
What is the InChIKey of (1R)-1-[3-fluoro-4-(2-nitrophenyl)sulfanylphenyl]ethanamine?
The InChIKey is ZMEJBVKMZLKWNY-SECBINFHSA-N. The full InChI is InChI=1S/C14H13FN2O2S/c1-9(16)10-6-7-13(11(15)8-10)20-14-5-3-2-4-12(14)17(18)19/h2-9H,16H2,1H3/t9-/m1/s1.
What are the key properties of (1R)-1-[3-fluoro-4-(2-nitrophenyl)sulfanylphenyl]ethanamine?
(1R)-1-[3-fluoro-4-(2-nitrophenyl)sulfanylphenyl]ethanamine has a molecular weight of 292.33 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-fluoro-4-(2-nitrophenyl)sulfanylphenyl]ethanamine is sourced from PubChem (CID 63370294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).