3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;2-(1,1,2,2-tetrafluoroethoxy)aniline

C14H14F6N4O2 — CID 162621656

IUPAC3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;2-(1,1,2,2-tetrafluoroethoxy)aniline
SMILESCn1cc(C(N)=O)c(C(F)F)n1.Nc1ccccc1OC(F)(F)C(F)F
InChIInChI=1S/C8H7F4NO.C6H7F2N3O/c9-7(10)8(11,12)14-6-4-2-1-3-5(6)13;1-11-2-3(6(9)12)4(10-11)5(7)8/h1-4,7H,13H2;2,5H,1H3,(H2,9,12)
InChIKeyNVYMKPQLBABWRR-UHFFFAOYSA-N
MW384.28 g/mol
LogP2.96
Rot. Bonds5

About 3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;2-(1,1,2,2-tetrafluoroethoxy)aniline

3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;2-(1,1,2,2-tetrafluoroethoxy)aniline (PubChem CID 162621656) has the molecular formula C14H14F6N4O2 and a molecular weight of 384.28 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;2-(1,1,2,2-tetrafluoroethoxy)aniline.

Molecular Properties

Compound Name3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;2-(1,1,2,2-tetrafluoroethoxy)aniline
PubChem CID162621656
Molecular FormulaC14H14F6N4O2
Molecular Weight384.28 g/mol
Exact Mass384.10
IUPAC Name3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;2-(1,1,2,2-tetrafluoroethoxy)aniline
SMILESCn1cc(C(N)=O)c(C(F)F)n1.Nc1ccccc1OC(F)(F)C(F)F
InChIInChI=1S/C8H7F4NO.C6H7F2N3O/c9-7(10)8(11,12)14-6-4-2-1-3-5(6)13;1-11-2-3(6(9)12)4(10-11)5(7)8/h1-4,7H,13H2;2,5H,1H3,(H2,9,12)
InChIKeyNVYMKPQLBABWRR-UHFFFAOYSA-N
XLogP2.96
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;2-(1,1,2,2-tetrafluoroethoxy)aniline?
The IUPAC name of 3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;2-(1,1,2,2-tetrafluoroethoxy)aniline (CID 162621656) is 3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;2-(1,1,2,2-tetrafluoroethoxy)aniline.
What is the SMILES notation for 3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;2-(1,1,2,2-tetrafluoroethoxy)aniline?
The canonical SMILES for 3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;2-(1,1,2,2-tetrafluoroethoxy)aniline is Cn1cc(C(N)=O)c(C(F)F)n1.Nc1ccccc1OC(F)(F)C(F)F.
What is the InChIKey of 3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;2-(1,1,2,2-tetrafluoroethoxy)aniline?
The InChIKey is NVYMKPQLBABWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F4NO.C6H7F2N3O/c9-7(10)8(11,12)14-6-4-2-1-3-5(6)13;1-11-2-3(6(9)12)4(10-11)5(7)8/h1-4,7H,13H2;2,5H,1H3,(H2,9,12).
What are the key properties of 3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;2-(1,1,2,2-tetrafluoroethoxy)aniline?
3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;2-(1,1,2,2-tetrafluoroethoxy)aniline has a molecular weight of 384.28 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;2-(1,1,2,2-tetrafluoroethoxy)aniline is sourced from PubChem (CID 162621656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).