2,2-difluoropropane;methoxymethane;2-(4-pyrimidin-2-ylpyridin-1-ium-1-yl)acetic acid

C16H22F2N3O3+ — CID 154673515

IUPAC2,2-difluoropropane;methoxymethane;2-(4-pyrimidin-2-ylpyridin-1-ium-1-yl)acetic acid
SMILESCC(C)(F)F.COC.O=C(O)C[n+]1ccc(-c2ncccn2)cc1
InChIInChI=1S/C11H9N3O2.C3H6F2.C2H6O/c15-10(16)8-14-6-2-9(3-7-14)11-12-4-1-5-13-11;1-3(2,4)5;1-3-2/h1-7H,8H2;1-2H3;1-2H3/p+1
InChIKeyHGOSDPHQOGWORM-UHFFFAOYSA-O
MW342.37 g/mol
LogP2.44
Rot. Bonds3

About 2,2-difluoropropane;methoxymethane;2-(4-pyrimidin-2-ylpyridin-1-ium-1-yl)acetic acid

2,2-difluoropropane;methoxymethane;2-(4-pyrimidin-2-ylpyridin-1-ium-1-yl)acetic acid (PubChem CID 154673515) has the molecular formula C16H22F2N3O3+ and a molecular weight of 342.37 g/mol. Its IUPAC name is 2,2-difluoropropane;methoxymethane;2-(4-pyrimidin-2-ylpyridin-1-ium-1-yl)acetic acid.

Molecular Properties

Compound Name2,2-difluoropropane;methoxymethane;2-(4-pyrimidin-2-ylpyridin-1-ium-1-yl)acetic acid
PubChem CID154673515
Molecular FormulaC16H22F2N3O3+
Molecular Weight342.37 g/mol
Exact Mass342.16
IUPAC Name2,2-difluoropropane;methoxymethane;2-(4-pyrimidin-2-ylpyridin-1-ium-1-yl)acetic acid
SMILESCC(C)(F)F.COC.O=C(O)C[n+]1ccc(-c2ncccn2)cc1
InChIInChI=1S/C11H9N3O2.C3H6F2.C2H6O/c15-10(16)8-14-6-2-9(3-7-14)11-12-4-1-5-13-11;1-3(2,4)5;1-3-2/h1-7H,8H2;1-2H3;1-2H3/p+1
InChIKeyHGOSDPHQOGWORM-UHFFFAOYSA-O
XLogP2.44
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-Hydroxyethyl-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]ethanol
CID 12764720
N-(3-methoxypropyl)-N-methyl-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 56791758
1-Methoxy-3-[methyl-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-ol
CID 72011396
1-[Methyl-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-ol
CID 84584203
2-(6,6-Difluoro-2-pyridin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)acetic acid
CID 118745782
ethyl (E)-3-hydroxy-2-[(2-pyridin-4-ylpyrimidin-4-yl)iminomethyl]but-2-enoate
CID 135677438
4-Methyl-2-piperidin-1-ylpyridine;2,2,2-trifluoroacetic acid
CID 46891916
1-Methyl-4-[4-(trifluoromethyl)pyridin-2-yl]piperazine-2-carboxylic acid
CID 56716071
2-N-(2-methoxyethyl)-4-N,4-N-dimethyl-2-N-(pyridin-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 71848707
1-methyl-4-(5-methylpyrimidin-2-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118742527
4-Methyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118742647
7-[(3-Fluoro-4-pyridinyl)methyl]-1-pyrimidin-2-yl-1,7-diazaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 118743105

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropane;methoxymethane;2-(4-pyrimidin-2-ylpyridin-1-ium-1-yl)acetic acid?
The IUPAC name of 2,2-difluoropropane;methoxymethane;2-(4-pyrimidin-2-ylpyridin-1-ium-1-yl)acetic acid (CID 154673515) is 2,2-difluoropropane;methoxymethane;2-(4-pyrimidin-2-ylpyridin-1-ium-1-yl)acetic acid.
What is the SMILES notation for 2,2-difluoropropane;methoxymethane;2-(4-pyrimidin-2-ylpyridin-1-ium-1-yl)acetic acid?
The canonical SMILES for 2,2-difluoropropane;methoxymethane;2-(4-pyrimidin-2-ylpyridin-1-ium-1-yl)acetic acid is CC(C)(F)F.COC.O=C(O)C[n+]1ccc(-c2ncccn2)cc1.
What is the InChIKey of 2,2-difluoropropane;methoxymethane;2-(4-pyrimidin-2-ylpyridin-1-ium-1-yl)acetic acid?
The InChIKey is HGOSDPHQOGWORM-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H9N3O2.C3H6F2.C2H6O/c15-10(16)8-14-6-2-9(3-7-14)11-12-4-1-5-13-11;1-3(2,4)5;1-3-2/h1-7H,8H2;1-2H3;1-2H3/p+1.
What are the key properties of 2,2-difluoropropane;methoxymethane;2-(4-pyrimidin-2-ylpyridin-1-ium-1-yl)acetic acid?
2,2-difluoropropane;methoxymethane;2-(4-pyrimidin-2-ylpyridin-1-ium-1-yl)acetic acid has a molecular weight of 342.37 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropane;methoxymethane;2-(4-pyrimidin-2-ylpyridin-1-ium-1-yl)acetic acid is sourced from PubChem (CID 154673515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).