3-[(3-fluoro-5-nitrophenyl)methylamino]propanamide

C10H12FN3O3 — CID 112646669

IUPAC3-[(3-fluoro-5-nitrophenyl)methylamino]propanamide
SMILESNC(=O)CCNCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H12FN3O3/c11-8-3-7(4-9(5-8)14(16)17)6-13-2-1-10(12)15/h3-5,13H,1-2,6H2,(H2,12,15)
InChIKeyMKOMGZKQZIPBIB-UHFFFAOYSA-N
MW241.22 g/mol
LogP0.70
Rot. Bonds6

About 3-[(3-fluoro-5-nitrophenyl)methylamino]propanamide

3-[(3-fluoro-5-nitrophenyl)methylamino]propanamide (PubChem CID 112646669) has the molecular formula C10H12FN3O3 and a molecular weight of 241.22 g/mol. Its IUPAC name is 3-[(3-fluoro-5-nitrophenyl)methylamino]propanamide.

Molecular Properties

Compound Name3-[(3-fluoro-5-nitrophenyl)methylamino]propanamide
PubChem CID112646669
Molecular FormulaC10H12FN3O3
Molecular Weight241.22 g/mol
Exact Mass241.09
IUPAC Name3-[(3-fluoro-5-nitrophenyl)methylamino]propanamide
SMILESNC(=O)CCNCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H12FN3O3/c11-8-3-7(4-9(5-8)14(16)17)6-13-2-1-10(12)15/h3-5,13H,1-2,6H2,(H2,12,15)
InChIKeyMKOMGZKQZIPBIB-UHFFFAOYSA-N
XLogP0.70
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 50.70
H-Bond Donors ≤ 52
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
3-[(3-methoxy-5-nitrophenyl)methylamino]propanamide
CID 81150060
6-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylhexanoic acid
CID 115980893
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methylsulfanylethanamine
CID 112646763
2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide
CID 112646650
3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]propanamide
CID 115350323
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
3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol
CID 112646829
2-[[(3-fluoro-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 115980488
N-[(3-fluoro-5-nitrophenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 106427380

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-5-nitrophenyl)methylamino]propanamide?
The IUPAC name of 3-[(3-fluoro-5-nitrophenyl)methylamino]propanamide (CID 112646669) is 3-[(3-fluoro-5-nitrophenyl)methylamino]propanamide.
What is the SMILES notation for 3-[(3-fluoro-5-nitrophenyl)methylamino]propanamide?
The canonical SMILES for 3-[(3-fluoro-5-nitrophenyl)methylamino]propanamide is NC(=O)CCNCc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[(3-fluoro-5-nitrophenyl)methylamino]propanamide?
The InChIKey is MKOMGZKQZIPBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O3/c11-8-3-7(4-9(5-8)14(16)17)6-13-2-1-10(12)15/h3-5,13H,1-2,6H2,(H2,12,15).
What are the key properties of 3-[(3-fluoro-5-nitrophenyl)methylamino]propanamide?
3-[(3-fluoro-5-nitrophenyl)methylamino]propanamide has a molecular weight of 241.22 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-5-nitrophenyl)methylamino]propanamide is sourced from PubChem (CID 112646669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).