2,3,5,6-tetrafluoro-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(trifluoromethyl)aniline

C17H9F7N4 — CID 2859728

IUPAC2,3,5,6-tetrafluoro-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(trifluoromethyl)aniline
SMILESFc1c(F)c(C(F)(F)F)c(F)c(F)c1NN=Cc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C17H9F7N4/c18-11-10(17(22,23)24)12(19)14(21)16(13(11)20)28-26-7-9-6-25-27-15(9)8-4-2-1-3-5-8/h1-7,28H,(H,25,27)
InChIKeyXLYLMGAARSSWEV-UHFFFAOYSA-N
MW402.27 g/mol
LogP5.10
Rot. Bonds4

About 2,3,5,6-tetrafluoro-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(trifluoromethyl)aniline

2,3,5,6-tetrafluoro-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(trifluoromethyl)aniline (PubChem CID 2859728) has the molecular formula C17H9F7N4 and a molecular weight of 402.27 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(trifluoromethyl)aniline
PubChem CID2859728
Molecular FormulaC17H9F7N4
Molecular Weight402.27 g/mol
Exact Mass402.07
IUPAC Name2,3,5,6-tetrafluoro-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(trifluoromethyl)aniline
SMILESFc1c(F)c(C(F)(F)F)c(F)c(F)c1NN=Cc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C17H9F7N4/c18-11-10(17(22,23)24)12(19)14(21)16(13(11)20)28-26-7-9-6-25-27-15(9)8-4-2-1-3-5-8/h1-7,28H,(H,25,27)
InChIKeyXLYLMGAARSSWEV-UHFFFAOYSA-N
XLogP5.10
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.27
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3,5,6-tetrafluoro-N-[[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-(trifluoromethyl)aniline
CID 5004763
N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]benzamide
CID 136900537
2-nitro-6-[(E)-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 137060145
4-N-(4-fluorophenyl)-6-morpholin-4-yl-2-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,3,5-triazine-2,4-diamine
CID 2859315
2,3,5,6-tetrafluoro-N-[(4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 5004757
2-methyl-3-phenyl-N-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]propanamide
CID 135588723
(2R)-2-methyl-3-phenyl-N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]propanamide
CID 136749452
N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]naphthalene-2-carboxamide
CID 135958015
N-[(E)-(2,6-dinitrophenyl)methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
CID 134108768
4-fluoro-N-[2-oxo-2-[(2E)-2-[(5-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl]ethyl]benzamide
CID 135517068
N-[(E)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]naphthalene-2-sulfonamide
CID 135873369
N-[(E)-(3-chlorophenyl)methylideneamino]-2,3,5,6-tetrafluoro-4-(trifluoromethyl)aniline
CID 134123964

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(trifluoromethyl)aniline?
The IUPAC name of 2,3,5,6-tetrafluoro-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(trifluoromethyl)aniline (CID 2859728) is 2,3,5,6-tetrafluoro-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2,3,5,6-tetrafluoro-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2,3,5,6-tetrafluoro-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(trifluoromethyl)aniline is Fc1c(F)c(C(F)(F)F)c(F)c(F)c1NN=Cc1cn[nH]c1-c1ccccc1.
What is the InChIKey of 2,3,5,6-tetrafluoro-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(trifluoromethyl)aniline?
The InChIKey is XLYLMGAARSSWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F7N4/c18-11-10(17(22,23)24)12(19)14(21)16(13(11)20)28-26-7-9-6-25-27-15(9)8-4-2-1-3-5-8/h1-7,28H,(H,25,27).
What are the key properties of 2,3,5,6-tetrafluoro-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(trifluoromethyl)aniline?
2,3,5,6-tetrafluoro-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(trifluoromethyl)aniline has a molecular weight of 402.27 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-N-[(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 2859728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).