N-[(1-ethenylpyrazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline

C13H11F4N3 — CID 106936642

IUPACN-[(1-ethenylpyrazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
SMILESC=Cn1cc(CNc2ccc(F)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C13H11F4N3/c1-2-20-8-9(7-19-20)6-18-10-3-4-12(14)11(5-10)13(15,16)17/h2-5,7-8,18H,1,6H2
InChIKeyLHORQKNPXVQEOX-UHFFFAOYSA-N
MW285.24 g/mol
LogP3.75
Rot. Bonds4

About N-[(1-ethenylpyrazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline

N-[(1-ethenylpyrazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline (PubChem CID 106936642) has the molecular formula C13H11F4N3 and a molecular weight of 285.24 g/mol. Its IUPAC name is N-[(1-ethenylpyrazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(1-ethenylpyrazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
PubChem CID106936642
Molecular FormulaC13H11F4N3
Molecular Weight285.24 g/mol
Exact Mass285.09
IUPAC NameN-[(1-ethenylpyrazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
SMILESC=Cn1cc(CNc2ccc(F)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C13H11F4N3/c1-2-20-8-9(7-19-20)6-18-10-3-4-12(14)11(5-10)13(15,16)17/h2-5,7-8,18H,1,6H2
InChIKeyLHORQKNPXVQEOX-UHFFFAOYSA-N
XLogP3.75
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.24
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-ethenylpyrazol-4-yl)methyl]-2,3,4,5,6-pentafluoroaniline
CID 106937158
N-[(1-ethenylpyrazol-4-yl)methyl]-4-propylaniline
CID 106935518
N-[(1-ethenylpyrazol-4-yl)methyl]-4-methoxyaniline
CID 106935387
N-[(1-ethenylpyrazol-4-yl)methyl]quinolin-6-amine
CID 106936812
[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]phenyl]methanol
CID 115969641
3-(difluoromethoxy)-N-[(1-ethenylpyrazol-4-yl)methyl]aniline
CID 106936031
N-[(1-ethenylpyrazol-4-yl)methyl]-2,2,2-trifluoroethanamine
CID 106935124
4-chloro-N-[(1-ethenylpyrazol-4-yl)methyl]-3-nitroaniline
CID 106936120
1-(5-bromo-2-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine
CID 106936664
2-chloro-5-[(1-ethenylpyrazol-4-yl)methylamino]-N-methylbenzamide
CID 106936516
N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 63454905
4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]benzene-1,2-diol
CID 61229965

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethenylpyrazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(1-ethenylpyrazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline (CID 106936642) is N-[(1-ethenylpyrazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(1-ethenylpyrazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(1-ethenylpyrazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline is C=Cn1cc(CNc2ccc(F)c(C(F)(F)F)c2)cn1.
What is the InChIKey of N-[(1-ethenylpyrazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline?
The InChIKey is LHORQKNPXVQEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4N3/c1-2-20-8-9(7-19-20)6-18-10-3-4-12(14)11(5-10)13(15,16)17/h2-5,7-8,18H,1,6H2.
What are the key properties of N-[(1-ethenylpyrazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline?
N-[(1-ethenylpyrazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline has a molecular weight of 285.24 g/mol, XLogP of 3.75, 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]-4-fluoro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 106936642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).