3-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)oxyaniline

C12H14FN3O — CID 112740566

IUPAC3-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
SMILESCc1nn(C)c(C)c1Oc1c(N)cccc1F
InChIInChI=1S/C12H14FN3O/c1-7-11(8(2)16(3)15-7)17-12-9(13)5-4-6-10(12)14/h4-6H,14H2,1-3H3
InChIKeyXAFMROHEAMJYNA-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.55
Rot. Bonds2

About 3-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)oxyaniline

3-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)oxyaniline (PubChem CID 112740566) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)oxyaniline.

Molecular Properties

Compound Name3-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
PubChem CID112740566
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name3-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
SMILESCc1nn(C)c(C)c1Oc1c(N)cccc1F
InChIInChI=1S/C12H14FN3O/c1-7-11(8(2)16(3)15-7)17-12-9(13)5-4-6-10(12)14/h4-6H,14H2,1-3H3
InChIKeyXAFMROHEAMJYNA-UHFFFAOYSA-N
XLogP2.55
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.55
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

[2-fluoro-6-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]methanol
CID 114065362
2-[(5,6-dimethyl-1,2,4-triazin-3-yl)oxy]-3-fluoroaniline
CID 114786973
3-fluoro-2-pyrimidin-2-yloxyaniline
CID 104832174
2-chloro-4-(1,3,5-trimethylpyrazol-4-yl)oxypyrimidin-5-amine
CID 114044150
4,5-dimethoxy-2-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
CID 83008583
3-(2-amino-6-fluorophenoxy)-1-methylpyrazin-2-one
CID 104832107
1-[3-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanamine
CID 79167110
3-methyl-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
CID 112648512
2-(3,5-difluorophenoxy)-3-fluoroaniline
CID 112740565
3-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)oxyaniline
CID 80748204
4-hydrazinyl-6-(1,3,5-trimethylpyrazol-4-yl)oxypyrimidin-2-amine
CID 80922318
(2,6-difluorophenyl)-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 113222399

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)oxyaniline?
The IUPAC name of 3-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)oxyaniline (CID 112740566) is 3-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)oxyaniline.
What is the SMILES notation for 3-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)oxyaniline?
The canonical SMILES for 3-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)oxyaniline is Cc1nn(C)c(C)c1Oc1c(N)cccc1F.
What is the InChIKey of 3-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)oxyaniline?
The InChIKey is XAFMROHEAMJYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-7-11(8(2)16(3)15-7)17-12-9(13)5-4-6-10(12)14/h4-6H,14H2,1-3H3.
What are the key properties of 3-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)oxyaniline?
3-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)oxyaniline has a molecular weight of 235.26 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(1,3,5-trimethylpyrazol-4-yl)oxyaniline is sourced from PubChem (CID 112740566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).