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

C13H13F2N3O — CID 106936031

IUPAC3-(difluoromethoxy)-N-[(1-ethenylpyrazol-4-yl)methyl]aniline
SMILESC=Cn1cc(CNc2cccc(OC(F)F)c2)cn1
InChIInChI=1S/C13H13F2N3O/c1-2-18-9-10(8-17-18)7-16-11-4-3-5-12(6-11)19-13(14)15/h2-6,8-9,13,16H,1,7H2
InChIKeyVMPNQMKEXFARFU-UHFFFAOYSA-N
MW265.26 g/mol
LogP3.20
Rot. Bonds6

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

3-(difluoromethoxy)-N-[(1-ethenylpyrazol-4-yl)methyl]aniline (PubChem CID 106936031) has the molecular formula C13H13F2N3O and a molecular weight of 265.26 g/mol. Its IUPAC name is 3-(difluoromethoxy)-N-[(1-ethenylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-(difluoromethoxy)-N-[(1-ethenylpyrazol-4-yl)methyl]aniline
PubChem CID106936031
Molecular FormulaC13H13F2N3O
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name3-(difluoromethoxy)-N-[(1-ethenylpyrazol-4-yl)methyl]aniline
SMILESC=Cn1cc(CNc2cccc(OC(F)F)c2)cn1
InChIInChI=1S/C13H13F2N3O/c1-2-18-9-10(8-17-18)7-16-11-4-3-5-12(6-11)19-13(14)15/h2-6,8-9,13,16H,1,7H2
InChIKeyVMPNQMKEXFARFU-UHFFFAOYSA-N
XLogP3.20
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(difluoromethoxy)-N-[(1-ethenylpyrazol-4-yl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(1-ethenylpyrazol-4-yl)methylamino]phenoxy]acetonitrile
CID 106936147
N-[(1-ethenylpyrazol-4-yl)methyl]-4-methoxyaniline
CID 106935387
3-(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)aniline
CID 55109711
3-[[3-(difluoromethoxy)anilino]methyl]phenol
CID 43698912
N-[(3-bromophenyl)methyl]-3-(difluoromethoxy)aniline
CID 43698745
N-[(3-chloro-4-fluorophenyl)methyl]-3-(difluoromethoxy)aniline
CID 81145113
N-[(1-ethenylpyrazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 106936642
N-[(1-ethenylpyrazol-4-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 106936294
N-[(1-ethenylpyrazol-4-yl)methyl]quinolin-6-amine
CID 106936812
N-[(1-ethenylpyrazol-4-yl)methyl]-2-ethoxyaniline
CID 106935198
N-[(1-ethenylpyrazol-4-yl)methyl]-2-(2-methylpropoxy)aniline
CID 106936522
N-[(5-bromothiophen-3-yl)methyl]-3-(difluoromethoxy)aniline
CID 43699084

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-N-[(1-ethenylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 3-(difluoromethoxy)-N-[(1-ethenylpyrazol-4-yl)methyl]aniline (CID 106936031) is 3-(difluoromethoxy)-N-[(1-ethenylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-(difluoromethoxy)-N-[(1-ethenylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3-(difluoromethoxy)-N-[(1-ethenylpyrazol-4-yl)methyl]aniline is C=Cn1cc(CNc2cccc(OC(F)F)c2)cn1.
What is the InChIKey of 3-(difluoromethoxy)-N-[(1-ethenylpyrazol-4-yl)methyl]aniline?
The InChIKey is VMPNQMKEXFARFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O/c1-2-18-9-10(8-17-18)7-16-11-4-3-5-12(6-11)19-13(14)15/h2-6,8-9,13,16H,1,7H2.
What are the key properties of 3-(difluoromethoxy)-N-[(1-ethenylpyrazol-4-yl)methyl]aniline?
3-(difluoromethoxy)-N-[(1-ethenylpyrazol-4-yl)methyl]aniline has a molecular weight of 265.26 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-N-[(1-ethenylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 106936031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).