fluoromethane;3-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid

C11H18F2N3O3+ — CID 154674138

IUPACfluoromethane;3-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid
SMILESCF.CF.C[n+]1ccc(C(=O)NCCC(=O)O)cn1
InChIInChI=1S/C9H11N3O3.2CH3F/c1-12-5-3-7(6-11-12)9(15)10-4-2-8(13)14;2*1-2/h3,5-6H,2,4H2,1H3,(H-,10,13,14,15);2*1H3/p+1
InChIKeyRLQKLGBXFGUUFE-UHFFFAOYSA-O
MW278.28 g/mol
LogP0.28
Rot. Bonds4

About fluoromethane;3-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid

fluoromethane;3-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid (PubChem CID 154674138) has the molecular formula C11H18F2N3O3+ and a molecular weight of 278.28 g/mol. Its IUPAC name is fluoromethane;3-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Namefluoromethane;3-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid
PubChem CID154674138
Molecular FormulaC11H18F2N3O3+
Molecular Weight278.28 g/mol
Exact Mass278.13
IUPAC Namefluoromethane;3-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid
SMILESCF.CF.C[n+]1ccc(C(=O)NCCC(=O)O)cn1
InChIInChI=1S/C9H11N3O3.2CH3F/c1-12-5-3-7(6-11-12)9(15)10-4-2-8(13)14;2*1-2/h3,5-6H,2,4H2,1H3,(H-,10,13,14,15);2*1H3/p+1
InChIKeyRLQKLGBXFGUUFE-UHFFFAOYSA-O
XLogP0.28
TPSA83.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3-oxobutylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid
CID 146616223
3-[[4-(methylamino)benzoyl]amino]propanoic acid
CID 119092205
3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 163979623
3-[(4-prop-1-enylbenzoyl)amino]propanoic acid
CID 91596650
5-[(6-bromopyridine-3-carbonyl)amino]pentanoic acid
CID 66463056
3-[[4-(3-amino-2-methyl-3-oxopropyl)benzoyl]amino]propanoic acid
CID 20742369
3-[4-(acetamidocarbamoyl)pyridazin-1-ium-1-yl]propanoic acid
CID 146615835
3-(1H-indazole-5-carbonylamino)propanoic acid
CID 43354730
3-[4-(2-pyrimidin-2-ylethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 163691130
3-[(4-hydroxy-3-methoxybenzoyl)amino]propanoic acid
CID 68549525
5-[(4-ethylbenzoyl)amino]pentanoic acid
CID 62034291
3-[[4-[3-(deuterioamino)-2-methyl-3-oxopropyl]benzoyl]amino]propanoic acid
CID 59125594

Frequently Asked Questions

What is the IUPAC name of fluoromethane;3-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid?
The IUPAC name of fluoromethane;3-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid (CID 154674138) is fluoromethane;3-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for fluoromethane;3-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid?
The canonical SMILES for fluoromethane;3-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid is CF.CF.C[n+]1ccc(C(=O)NCCC(=O)O)cn1.
What is the InChIKey of fluoromethane;3-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid?
The InChIKey is RLQKLGBXFGUUFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11N3O3.2CH3F/c1-12-5-3-7(6-11-12)9(15)10-4-2-8(13)14;2*1-2/h3,5-6H,2,4H2,1H3,(H-,10,13,14,15);2*1H3/p+1.
What are the key properties of fluoromethane;3-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid?
fluoromethane;3-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid has a molecular weight of 278.28 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethane;3-[(1-methylpyridazin-1-ium-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 154674138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).