2-fluoro-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline

C13H16FN3 — CID 107347654

IUPAC2-fluoro-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
SMILESCc1nn(Cc2cccc(N)c2F)c(C)c1C
InChIInChI=1S/C13H16FN3/c1-8-9(2)16-17(10(8)3)7-11-5-4-6-12(15)13(11)14/h4-6H,7,15H2,1-3H3
InChIKeySCMODRYOPVXUMK-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.58
Rot. Bonds2

About 2-fluoro-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline

2-fluoro-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline (PubChem CID 107347654) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-fluoro-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline.

Molecular Properties

Compound Name2-fluoro-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
PubChem CID107347654
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name2-fluoro-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
SMILESCc1nn(Cc2cccc(N)c2F)c(C)c1C
InChIInChI=1S/C13H16FN3/c1-8-9(2)16-17(10(8)3)7-11-5-4-6-12(15)13(11)14/h4-6H,7,15H2,1-3H3
InChIKeySCMODRYOPVXUMK-UHFFFAOYSA-N
XLogP2.58
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
CID 62101913
1-[(3-amino-2-fluorophenyl)methyl]-5-bromo-4,6-dimethylpyrimidin-2-one
CID 107347742
2-[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine
CID 63094942
1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-amine
CID 7019295
[5-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]methanamine
CID 63289261
[1-[(3-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 102856719
3-bromo-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline
CID 61226128
2-bromo-3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]aniline
CID 114048553
1-[(3-chloro-2-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole
CID 102859568
4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarbothioamide
CID 64763952
2-amino-6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
CID 104824961
1-[(3-amino-2-fluorophenyl)methyl]-6-methylpyridin-2-one
CID 107347649

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline?
The IUPAC name of 2-fluoro-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline (CID 107347654) is 2-fluoro-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline.
What is the SMILES notation for 2-fluoro-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline?
The canonical SMILES for 2-fluoro-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline is Cc1nn(Cc2cccc(N)c2F)c(C)c1C.
What is the InChIKey of 2-fluoro-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline?
The InChIKey is SCMODRYOPVXUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c1-8-9(2)16-17(10(8)3)7-11-5-4-6-12(15)13(11)14/h4-6H,7,15H2,1-3H3.
What are the key properties of 2-fluoro-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline?
2-fluoro-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline has a molecular weight of 233.29 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(3,4,5-trimethylpyrazol-1-yl)methyl]aniline is sourced from PubChem (CID 107347654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).