2-nitro-N-[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]cyclopropane-1-carboxamide

C12H11F4N3O4 — CID 56801791

IUPAC2-nitro-N-[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(OCC(F)(F)C(F)F)nc1)C1CC1[N+](=O)[O-]
InChIInChI=1S/C12H11F4N3O4/c13-11(14)12(15,16)5-23-9-2-1-6(4-17-9)18-10(20)7-3-8(7)19(21)22/h1-2,4,7-8,11H,3,5H2,(H,18,20)
InChIKeySIHTVTKJQLHARV-UHFFFAOYSA-N
MW337.23 g/mol
LogP1.96
Rot. Bonds7

About 2-nitro-N-[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]cyclopropane-1-carboxamide

2-nitro-N-[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 56801791) has the molecular formula C12H11F4N3O4 and a molecular weight of 337.23 g/mol. Its IUPAC name is 2-nitro-N-[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-nitro-N-[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]cyclopropane-1-carboxamide
PubChem CID56801791
Molecular FormulaC12H11F4N3O4
Molecular Weight337.23 g/mol
Exact Mass337.07
IUPAC Name2-nitro-N-[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(OCC(F)(F)C(F)F)nc1)C1CC1[N+](=O)[O-]
InChIInChI=1S/C12H11F4N3O4/c13-11(14)12(15,16)5-23-9-2-1-6(4-17-9)18-10(20)7-3-8(7)19(21)22/h1-2,4,7-8,11H,3,5H2,(H,18,20)
InChIKeySIHTVTKJQLHARV-UHFFFAOYSA-N
XLogP1.96
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120977260
2-amino-2-(4-methylphenyl)-N-[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]acetamide
CID 120670168
2-hydroxy-2-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]carbamoylamino]propanoic acid
CID 122079511
2-ethyl-5-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]carbamoyl]furan-3-carboxylic acid
CID 120822574
(2R)-N-carbamoyl-2-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]amino]propanamide
CID 95322424
(3R,5S)-5-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]amino]oxolan-2-one
CID 96531386
(3S,5R)-5-methyl-3-[[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]amino]oxolan-2-one
CID 96531383
N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-6-(2,2,3,3-tetrafluoropropoxy)pyridin-3-amine
CID 96531382
N-(pyrrolidin-2-ylmethyl)-6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxamide
CID 119514748
2,2,3,3-tetrafluoro-N-[6-(2-methoxyethoxy)-3-pyridinyl]propanamide
CID 103732741
1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolidine-3-carboxamide
CID 55780290
trans-(1R,2R)-N-(6-methoxy-3-pyridinyl)-2-methylcyclopropane-1-carboxamide
CID 27646060

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 2-nitro-N-[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]cyclopropane-1-carboxamide (CID 56801791) is 2-nitro-N-[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-nitro-N-[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-nitro-N-[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]cyclopropane-1-carboxamide is O=C(Nc1ccc(OCC(F)(F)C(F)F)nc1)C1CC1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is SIHTVTKJQLHARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4N3O4/c13-11(14)12(15,16)5-23-9-2-1-6(4-17-9)18-10(20)7-3-8(7)19(21)22/h1-2,4,7-8,11H,3,5H2,(H,18,20).
What are the key properties of 2-nitro-N-[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]cyclopropane-1-carboxamide?
2-nitro-N-[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 337.23 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[6-(2,2,3,3-tetrafluoropropoxy)-3-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 56801791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).