N-[(1-ethenylpyrazol-4-yl)methyl]-2,3,4,5,6-pentafluoroaniline

C12H8F5N3 — CID 106937158

IUPACN-[(1-ethenylpyrazol-4-yl)methyl]-2,3,4,5,6-pentafluoroaniline
SMILESC=Cn1cc(CNc2c(F)c(F)c(F)c(F)c2F)cn1
InChIInChI=1S/C12H8F5N3/c1-2-20-5-6(4-19-20)3-18-12-10(16)8(14)7(13)9(15)11(12)17/h2,4-5,18H,1,3H2
InChIKeyQAIMCTFRUZLMJI-UHFFFAOYSA-N
MW289.21 g/mol
LogP3.29
Rot. Bonds4

About N-[(1-ethenylpyrazol-4-yl)methyl]-2,3,4,5,6-pentafluoroaniline

N-[(1-ethenylpyrazol-4-yl)methyl]-2,3,4,5,6-pentafluoroaniline (PubChem CID 106937158) has the molecular formula C12H8F5N3 and a molecular weight of 289.21 g/mol. Its IUPAC name is N-[(1-ethenylpyrazol-4-yl)methyl]-2,3,4,5,6-pentafluoroaniline.

Molecular Properties

Compound NameN-[(1-ethenylpyrazol-4-yl)methyl]-2,3,4,5,6-pentafluoroaniline
PubChem CID106937158
Molecular FormulaC12H8F5N3
Molecular Weight289.21 g/mol
Exact Mass289.06
IUPAC NameN-[(1-ethenylpyrazol-4-yl)methyl]-2,3,4,5,6-pentafluoroaniline
SMILESC=Cn1cc(CNc2c(F)c(F)c(F)c(F)c2F)cn1
InChIInChI=1S/C12H8F5N3/c1-2-20-5-6(4-19-20)3-18-12-10(16)8(14)7(13)9(15)11(12)17/h2,4-5,18H,1,3H2
InChIKeyQAIMCTFRUZLMJI-UHFFFAOYSA-N
XLogP3.29
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(1-ethenylpyrazol-4-yl)methyl]-2,4,6-trimethylaniline
CID 106936465
N-[(1-ethenylpyrazol-4-yl)methyl]hydroxylamine
CID 106937175
N-[(1-ethenylpyrazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 106936642
N-[(1-ethenylpyrazol-4-yl)methyl]-2,2,2-trifluoroethanamine
CID 106935124
2,4,5-trichloro-N-[(1-ethenylpyrazol-4-yl)methyl]aniline
CID 106935218
N-[(1-ethenylpyrazol-4-yl)methyl]-1-phenylmethanamine
CID 106935175
N-[(1-ethenylpyrazol-4-yl)methyl]cyclopent-3-en-1-amine
CID 106937339
2-bromo-N-[(1-ethenylpyrazol-4-yl)methyl]aniline
CID 106935327
N-[(1-ethenylpyrazol-4-yl)methyl]-4-piperidin-1-ylaniline
CID 106936091
N-[(1-ethenylpyrazol-4-yl)methyl]-4-propylaniline
CID 106935518
N-[(1-ethenylpyrazol-4-yl)methyl]naphthalen-1-amine
CID 106935180
N-[(1-ethenylpyrazol-4-yl)methyl]-4-methoxyaniline
CID 106935387

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethenylpyrazol-4-yl)methyl]-2,3,4,5,6-pentafluoroaniline?
The IUPAC name of N-[(1-ethenylpyrazol-4-yl)methyl]-2,3,4,5,6-pentafluoroaniline (CID 106937158) is N-[(1-ethenylpyrazol-4-yl)methyl]-2,3,4,5,6-pentafluoroaniline.
What is the SMILES notation for N-[(1-ethenylpyrazol-4-yl)methyl]-2,3,4,5,6-pentafluoroaniline?
The canonical SMILES for N-[(1-ethenylpyrazol-4-yl)methyl]-2,3,4,5,6-pentafluoroaniline is C=Cn1cc(CNc2c(F)c(F)c(F)c(F)c2F)cn1.
What is the InChIKey of N-[(1-ethenylpyrazol-4-yl)methyl]-2,3,4,5,6-pentafluoroaniline?
The InChIKey is QAIMCTFRUZLMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F5N3/c1-2-20-5-6(4-19-20)3-18-12-10(16)8(14)7(13)9(15)11(12)17/h2,4-5,18H,1,3H2.
What are the key properties of N-[(1-ethenylpyrazol-4-yl)methyl]-2,3,4,5,6-pentafluoroaniline?
N-[(1-ethenylpyrazol-4-yl)methyl]-2,3,4,5,6-pentafluoroaniline has a molecular weight of 289.21 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethenylpyrazol-4-yl)methyl]-2,3,4,5,6-pentafluoroaniline is sourced from PubChem (CID 106937158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).