4-(difluoromethoxy)-5-fluoro-2-(3-methylpyrazol-1-yl)aniline

C11H10F3N3O — CID 63593340

IUPAC4-(difluoromethoxy)-5-fluoro-2-(3-methylpyrazol-1-yl)aniline
SMILESCc1ccn(-c2cc(OC(F)F)c(F)cc2N)n1
InChIInChI=1S/C11H10F3N3O/c1-6-2-3-17(16-6)9-5-10(18-11(13)14)7(12)4-8(9)15/h2-5,11H,15H2,1H3
InChIKeyBGKPEQQJUMJDSJ-UHFFFAOYSA-N
MW257.22 g/mol
LogP2.50
Rot. Bonds3

About 4-(difluoromethoxy)-5-fluoro-2-(3-methylpyrazol-1-yl)aniline

4-(difluoromethoxy)-5-fluoro-2-(3-methylpyrazol-1-yl)aniline (PubChem CID 63593340) has the molecular formula C11H10F3N3O and a molecular weight of 257.22 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-fluoro-2-(3-methylpyrazol-1-yl)aniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-5-fluoro-2-(3-methylpyrazol-1-yl)aniline
PubChem CID63593340
Molecular FormulaC11H10F3N3O
Molecular Weight257.22 g/mol
Exact Mass257.08
IUPAC Name4-(difluoromethoxy)-5-fluoro-2-(3-methylpyrazol-1-yl)aniline
SMILESCc1ccn(-c2cc(OC(F)F)c(F)cc2N)n1
InChIInChI=1S/C11H10F3N3O/c1-6-2-3-17(16-6)9-5-10(18-11(13)14)7(12)4-8(9)15/h2-5,11H,15H2,1H3
InChIKeyBGKPEQQJUMJDSJ-UHFFFAOYSA-N
XLogP2.50
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(difluoromethoxy)-5-fluoro-2-[3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 63593172
1-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-1,2,4-triazole-3-carbonitrile
CID 63593181
5-fluoro-4-methoxy-2-(3-propan-2-ylpyrazol-1-yl)aniline
CID 55215306
2-amino-4-fluoro-5-(3-methylpyrazol-1-yl)benzoic acid
CID 55078880
4-(difluoromethoxy)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoroaniline
CID 104957827
2-fluoro-6-(3-methylpyrazol-1-yl)aniline
CID 62494293
5-bromo-2-(3-methylpyrazol-1-yl)aniline
CID 62492609
2-(3-cyclopropylpyrazol-1-yl)-4-ethoxy-5-fluoroaniline
CID 63593952
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-(difluoromethoxy)-5-fluoroaniline
CID 115558830
4-(difluoromethoxy)-5-fluoro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 66393057
1-[3-fluoro-4-(3-methylpyrazol-1-yl)phenyl]ethanamine
CID 62488667
2-bromo-4-(difluoromethoxy)-5-fluoroaniline
CID 131289039

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-(3-methylpyrazol-1-yl)aniline?
The IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-(3-methylpyrazol-1-yl)aniline (CID 63593340) is 4-(difluoromethoxy)-5-fluoro-2-(3-methylpyrazol-1-yl)aniline.
What is the SMILES notation for 4-(difluoromethoxy)-5-fluoro-2-(3-methylpyrazol-1-yl)aniline?
The canonical SMILES for 4-(difluoromethoxy)-5-fluoro-2-(3-methylpyrazol-1-yl)aniline is Cc1ccn(-c2cc(OC(F)F)c(F)cc2N)n1.
What is the InChIKey of 4-(difluoromethoxy)-5-fluoro-2-(3-methylpyrazol-1-yl)aniline?
The InChIKey is BGKPEQQJUMJDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O/c1-6-2-3-17(16-6)9-5-10(18-11(13)14)7(12)4-8(9)15/h2-5,11H,15H2,1H3.
What are the key properties of 4-(difluoromethoxy)-5-fluoro-2-(3-methylpyrazol-1-yl)aniline?
4-(difluoromethoxy)-5-fluoro-2-(3-methylpyrazol-1-yl)aniline has a molecular weight of 257.22 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-5-fluoro-2-(3-methylpyrazol-1-yl)aniline is sourced from PubChem (CID 63593340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).