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

C10H13FN2O2S — CID 112646763

IUPACN-[(3-fluoro-5-nitrophenyl)methyl]-2-methylsulfanylethanamine
SMILESCSCCNCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H13FN2O2S/c1-16-3-2-12-7-8-4-9(11)6-10(5-8)13(14)15/h4-6,12H,2-3,7H2,1H3
InChIKeyIOSNFDIYJQCYEQ-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.19
Rot. Bonds6

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

N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylsulfanylethanamine (PubChem CID 112646763) has the molecular formula C10H13FN2O2S and a molecular weight of 244.29 g/mol. Its IUPAC name is N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylsulfanylethanamine.

Molecular Properties

Compound NameN-[(3-fluoro-5-nitrophenyl)methyl]-2-methylsulfanylethanamine
PubChem CID112646763
Molecular FormulaC10H13FN2O2S
Molecular Weight244.29 g/mol
Exact Mass244.07
IUPAC NameN-[(3-fluoro-5-nitrophenyl)methyl]-2-methylsulfanylethanamine
SMILESCSCCNCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H13FN2O2S/c1-16-3-2-12-7-8-4-9(11)6-10(5-8)13(14)15/h4-6,12H,2-3,7H2,1H3
InChIKeyIOSNFDIYJQCYEQ-UHFFFAOYSA-N
XLogP2.19
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-[(3-fluoro-5-nitrophenyl)methylamino]ethanol
CID 112646656
N-[(3-fluoro-5-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 106427380
N-[2-[(3-fluoro-5-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 112646667
N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 112646689
3-[(3-fluoro-5-nitrophenyl)methylamino]propanamide
CID 112646669
4-[(3-fluoro-5-nitrophenyl)methylamino]-1-methoxybutan-2-ol
CID 106246397
2-but-3-enoxy-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine
CID 106401328
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
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine
CID 102698114
2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide
CID 112646650
6-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylhexanoic acid
CID 115980893

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylsulfanylethanamine?
The IUPAC name of N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylsulfanylethanamine (CID 112646763) is N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylsulfanylethanamine.
What is the SMILES notation for N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylsulfanylethanamine?
The canonical SMILES for N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylsulfanylethanamine is CSCCNCc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylsulfanylethanamine?
The InChIKey is IOSNFDIYJQCYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O2S/c1-16-3-2-12-7-8-4-9(11)6-10(5-8)13(14)15/h4-6,12H,2-3,7H2,1H3.
What are the key properties of N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylsulfanylethanamine?
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylsulfanylethanamine has a molecular weight of 244.29 g/mol, XLogP of 2.19, 6 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-methylsulfanylethanamine is sourced from PubChem (CID 112646763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).