2-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]-4-fluoroaniline

C13H14F3N3O — CID 75392529

IUPAC2-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]-4-fluoroaniline
SMILESCCn1cc(CNc2ccc(F)cc2OC(F)F)cn1
InChIInChI=1S/C13H14F3N3O/c1-2-19-8-9(7-18-19)6-17-11-4-3-10(14)5-12(11)20-13(15)16/h3-5,7-8,13,17H,2,6H2,1H3
InChIKeyVIESKJWDOCSVMU-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.26
Rot. Bonds6

About 2-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]-4-fluoroaniline

2-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]-4-fluoroaniline (PubChem CID 75392529) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]-4-fluoroaniline
PubChem CID75392529
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name2-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]-4-fluoroaniline
SMILESCCn1cc(CNc2ccc(F)cc2OC(F)F)cn1
InChIInChI=1S/C13H14F3N3O/c1-2-19-8-9(7-18-19)6-17-11-4-3-10(14)5-12(11)20-13(15)16/h3-5,7-8,13,17H,2,6H2,1H3
InChIKeyVIESKJWDOCSVMU-UHFFFAOYSA-N
XLogP3.26
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[2-(difluoromethoxy)anilino]methyl]pyrazol-1-yl]ethanol
CID 64831321
2-(difluoromethoxy)-4-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline
CID 75434186
N-[2-(difluoromethoxy)-4-fluorophenyl]-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474471
4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 19290632
methyl 4-fluoro-2-[(1-propylpyrazol-4-yl)methylamino]benzoate
CID 103571443
2,5-diethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 62128291
methyl 4-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbenzoate
CID 103569294
1-[2-[2-(difluoromethoxy)-4-fluoroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502761
1-(2,5-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]methanamine;hydrochloride
CID 126967554
N-[2-(difluoromethoxy)-4-methylphenyl]-1-ethylpyrazole-4-sulfonamide
CID 22206076
3,4-diethoxy-N-[(1-ethylpyrazol-4-yl)methyl]aniline
CID 62126887
6-bromo-N-[(1-ethylpyrazol-4-yl)methyl]-2-methylpyridin-3-amine
CID 113431279

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]-4-fluoroaniline?
The IUPAC name of 2-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]-4-fluoroaniline (CID 75392529) is 2-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for 2-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]-4-fluoroaniline?
The canonical SMILES for 2-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]-4-fluoroaniline is CCn1cc(CNc2ccc(F)cc2OC(F)F)cn1.
What is the InChIKey of 2-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]-4-fluoroaniline?
The InChIKey is VIESKJWDOCSVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-2-19-8-9(7-18-19)6-17-11-4-3-10(14)5-12(11)20-13(15)16/h3-5,7-8,13,17H,2,6H2,1H3.
What are the key properties of 2-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]-4-fluoroaniline?
2-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]-4-fluoroaniline has a molecular weight of 285.27 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 75392529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).