N-[(3-fluoro-5-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine

C12H15FN2O2S — CID 106427380

IUPACN-[(3-fluoro-5-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine
SMILESC=CCSCCNCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15FN2O2S/c1-2-4-18-5-3-14-9-10-6-11(13)8-12(7-10)15(16)17/h2,6-8,14H,1,3-5,9H2
InChIKeyFOBKSCNFUBSUNJ-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.74
Rot. Bonds8

About N-[(3-fluoro-5-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine

N-[(3-fluoro-5-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine (PubChem CID 106427380) has the molecular formula C12H15FN2O2S and a molecular weight of 270.33 g/mol. Its IUPAC name is N-[(3-fluoro-5-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine.

Molecular Properties

Compound NameN-[(3-fluoro-5-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine
PubChem CID106427380
Molecular FormulaC12H15FN2O2S
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC NameN-[(3-fluoro-5-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine
SMILESC=CCSCCNCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15FN2O2S/c1-2-4-18-5-3-14-9-10-6-11(13)8-12(7-10)15(16)17/h2,6-8,14H,1,3-5,9H2
InChIKeyFOBKSCNFUBSUNJ-UHFFFAOYSA-N
XLogP2.74
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

N-[(4-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647770
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 112646763
2-but-3-enoxy-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine
CID 106401328
2-[(3-fluoro-5-nitrophenyl)methylamino]ethanol
CID 112646656
3-[(3-fluoro-5-nitrophenyl)methylamino]propanamide
CID 112646669
3-fluoro-N'-hydroxy-5-[(2-prop-2-enylsulfanylethylamino)methyl]benzenecarboximidamide
CID 106429105
N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 112646689
N-[2-[(3-fluoro-5-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 112646667
4-[(3-fluoro-5-nitrophenyl)methylamino]-1-methoxybutan-2-ol
CID 106246397
N-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647661
N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 115980254
3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol
CID 112646829

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-5-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine?
The IUPAC name of N-[(3-fluoro-5-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine (CID 106427380) is N-[(3-fluoro-5-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine.
What is the SMILES notation for N-[(3-fluoro-5-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine?
The canonical SMILES for N-[(3-fluoro-5-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine is C=CCSCCNCc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-fluoro-5-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine?
The InChIKey is FOBKSCNFUBSUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S/c1-2-4-18-5-3-14-9-10-6-11(13)8-12(7-10)15(16)17/h2,6-8,14H,1,3-5,9H2.
What are the key properties of N-[(3-fluoro-5-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine?
N-[(3-fluoro-5-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine has a molecular weight of 270.33 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-5-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine is sourced from PubChem (CID 106427380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).