N-[1-[(6-chloro-3-pyridinyl)methyl]-3H-pyridin-1-ium-2-ylidene]-2,2,2-trifluoroacetamide

C13H10ClF3N3O+ — CID 161147570

IUPACN-[1-[(6-chloro-3-pyridinyl)methyl]-3H-pyridin-1-ium-2-ylidene]-2,2,2-trifluoroacetamide
SMILESO=C(/N=C1\CC=CC=[N+]1Cc1ccc(Cl)nc1)C(F)(F)F
InChIInChI=1S/C13H10ClF3N3O/c14-10-5-4-9(7-18-10)8-20-6-2-1-3-11(20)19-12(21)13(15,16)17/h1-2,4-7H,3,8H2/q+1/b19-11+
InChIKeyAJMYWSYUHGGSIV-YBFXNURJSA-N
MW316.69 g/mol
LogP2.77
Rot. Bonds2

About N-[1-[(6-chloro-3-pyridinyl)methyl]-3H-pyridin-1-ium-2-ylidene]-2,2,2-trifluoroacetamide

N-[1-[(6-chloro-3-pyridinyl)methyl]-3H-pyridin-1-ium-2-ylidene]-2,2,2-trifluoroacetamide (PubChem CID 161147570) has the molecular formula C13H10ClF3N3O+ and a molecular weight of 316.69 g/mol. Its IUPAC name is N-[1-[(6-chloro-3-pyridinyl)methyl]-3H-pyridin-1-ium-2-ylidene]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-[(6-chloro-3-pyridinyl)methyl]-3H-pyridin-1-ium-2-ylidene]-2,2,2-trifluoroacetamide
PubChem CID161147570
Molecular FormulaC13H10ClF3N3O+
Molecular Weight316.69 g/mol
Exact Mass316.05
IUPAC NameN-[1-[(6-chloro-3-pyridinyl)methyl]-3H-pyridin-1-ium-2-ylidene]-2,2,2-trifluoroacetamide
SMILESO=C(/N=C1\CC=CC=[N+]1Cc1ccc(Cl)nc1)C(F)(F)F
InChIInChI=1S/C13H10ClF3N3O/c14-10-5-4-9(7-18-10)8-20-6-2-1-3-11(20)19-12(21)13(15,16)17/h1-2,4-7H,3,8H2/q+1/b19-11+
InChIKeyAJMYWSYUHGGSIV-YBFXNURJSA-N
XLogP2.77
TPSA45.33 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.69
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[N-[(6-chloro-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-2,2,2-trifluoroacetamide
CID 15030446
methyl N-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanimidothioate
CID 54260081
3-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine acetate
CID 138394707
2-[(6-chloro-3-pyridinyl)methyl]-2-ethylbutanoic acid
CID 83067640
2-[(6-chloro-3-pyridinyl)methyl]-2-methylpropanedioic acid
CID 54283815
ethyl (2S)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 125492005
ethyl (2R)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 125492004
5-(tert-butylsulfonylmethyl)-2-chloropyridine
CID 158112279
S-[(6-chloro-3-pyridinyl)methyl] ethanethioate
CID 6420468
ethane;methyl 2-(6-chloro-3-pyridinyl)acetate
CID 142918982
1-[(6-chloro-3-pyridinyl)methylsulfonyl]-3-(trifluoromethyl)azetidin-3-ol
CID 138014063
4-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-(1,3-thiazolidin-2-ylidene)butan-2-one
CID 150591294

Frequently Asked Questions

What is the IUPAC name of N-[1-[(6-chloro-3-pyridinyl)methyl]-3H-pyridin-1-ium-2-ylidene]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-[(6-chloro-3-pyridinyl)methyl]-3H-pyridin-1-ium-2-ylidene]-2,2,2-trifluoroacetamide (CID 161147570) is N-[1-[(6-chloro-3-pyridinyl)methyl]-3H-pyridin-1-ium-2-ylidene]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-[(6-chloro-3-pyridinyl)methyl]-3H-pyridin-1-ium-2-ylidene]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-[(6-chloro-3-pyridinyl)methyl]-3H-pyridin-1-ium-2-ylidene]-2,2,2-trifluoroacetamide is O=C(/N=C1\CC=CC=[N+]1Cc1ccc(Cl)nc1)C(F)(F)F.
What is the InChIKey of N-[1-[(6-chloro-3-pyridinyl)methyl]-3H-pyridin-1-ium-2-ylidene]-2,2,2-trifluoroacetamide?
The InChIKey is AJMYWSYUHGGSIV-YBFXNURJSA-N. The full InChI is InChI=1S/C13H10ClF3N3O/c14-10-5-4-9(7-18-10)8-20-6-2-1-3-11(20)19-12(21)13(15,16)17/h1-2,4-7H,3,8H2/q+1/b19-11+.
What are the key properties of N-[1-[(6-chloro-3-pyridinyl)methyl]-3H-pyridin-1-ium-2-ylidene]-2,2,2-trifluoroacetamide?
N-[1-[(6-chloro-3-pyridinyl)methyl]-3H-pyridin-1-ium-2-ylidene]-2,2,2-trifluoroacetamide has a molecular weight of 316.69 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(6-chloro-3-pyridinyl)methyl]-3H-pyridin-1-ium-2-ylidene]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 161147570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).