2,3,4-trifluoro-5-(1-methylpyrazol-4-yl)aniline

C10H8F3N3 — CID 165495372

IUPAC2,3,4-trifluoro-5-(1-methylpyrazol-4-yl)aniline
SMILESCn1cc(-c2cc(N)c(F)c(F)c2F)cn1
InChIInChI=1S/C10H8F3N3/c1-16-4-5(3-15-16)6-2-7(14)9(12)10(13)8(6)11/h2-4H,14H2,1H3
InChIKeyWPBHKDZAWSHCKP-UHFFFAOYSA-N
MW227.19 g/mol
LogP2.09
Rot. Bonds1

About 2,3,4-trifluoro-5-(1-methylpyrazol-4-yl)aniline

2,3,4-trifluoro-5-(1-methylpyrazol-4-yl)aniline (PubChem CID 165495372) has the molecular formula C10H8F3N3 and a molecular weight of 227.19 g/mol. Its IUPAC name is 2,3,4-trifluoro-5-(1-methylpyrazol-4-yl)aniline.

Molecular Properties

Compound Name2,3,4-trifluoro-5-(1-methylpyrazol-4-yl)aniline
PubChem CID165495372
Molecular FormulaC10H8F3N3
Molecular Weight227.19 g/mol
Exact Mass227.07
IUPAC Name2,3,4-trifluoro-5-(1-methylpyrazol-4-yl)aniline
SMILESCn1cc(-c2cc(N)c(F)c(F)c2F)cn1
InChIInChI=1S/C10H8F3N3/c1-16-4-5(3-15-16)6-2-7(14)9(12)10(13)8(6)11/h2-4H,14H2,1H3
InChIKeyWPBHKDZAWSHCKP-UHFFFAOYSA-N
XLogP2.09
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-3-(1-methylpyrazol-4-yl)aniline
CID 165494673
3,4-dimethyl-5-(1-methylpyrazol-4-yl)aniline
CID 165495050
3-bromo-4-fluoro-5-(1-methylpyrazol-4-yl)pyridin-2-amine
CID 118045204
2-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)aniline
CID 167459732
3-chloro-2-methyl-4-(1-methylpyrazol-4-yl)aniline
CID 171916562
4-(1-methylpyrazol-4-yl)benzene-1,2-diamine
CID 118693272
4-(2-fluoro-4-methylphenyl)-1-methylpyrazole
CID 121373425
4-(2-fluoro-5-methylphenyl)-1-methylpyrazole
CID 59578603
methyl formate;4-methyl-2-(1-methylpyrazol-4-yl)aniline
CID 153387358
4-(2-fluoro-3-propan-2-ylphenyl)-1-methylpyrazole
CID 121383013
1-methyl-5-(1-methylpyrazol-4-yl)pyrazol-4-amine
CID 165458025
4-(2-fluoro-5-propan-2-ylphenyl)-1-methylpyrazole
CID 121383038

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-5-(1-methylpyrazol-4-yl)aniline?
The IUPAC name of 2,3,4-trifluoro-5-(1-methylpyrazol-4-yl)aniline (CID 165495372) is 2,3,4-trifluoro-5-(1-methylpyrazol-4-yl)aniline.
What is the SMILES notation for 2,3,4-trifluoro-5-(1-methylpyrazol-4-yl)aniline?
The canonical SMILES for 2,3,4-trifluoro-5-(1-methylpyrazol-4-yl)aniline is Cn1cc(-c2cc(N)c(F)c(F)c2F)cn1.
What is the InChIKey of 2,3,4-trifluoro-5-(1-methylpyrazol-4-yl)aniline?
The InChIKey is WPBHKDZAWSHCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3/c1-16-4-5(3-15-16)6-2-7(14)9(12)10(13)8(6)11/h2-4H,14H2,1H3.
What are the key properties of 2,3,4-trifluoro-5-(1-methylpyrazol-4-yl)aniline?
2,3,4-trifluoro-5-(1-methylpyrazol-4-yl)aniline has a molecular weight of 227.19 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-5-(1-methylpyrazol-4-yl)aniline is sourced from PubChem (CID 165495372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).