N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline

C12H12F3N3 — CID 83088722

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline
SMILESCc1nn(C)cc1CNc1cc(F)cc(F)c1F
InChIInChI=1S/C12H12F3N3/c1-7-8(6-18(2)17-7)5-16-11-4-9(13)3-10(14)12(11)15/h3-4,6,16H,5H2,1-2H3
InChIKeyFUXBWJQADWTZQV-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.76
Rot. Bonds3

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline

N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline (PubChem CID 83088722) has the molecular formula C12H12F3N3 and a molecular weight of 255.24 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline
PubChem CID83088722
Molecular FormulaC12H12F3N3
Molecular Weight255.24 g/mol
Exact Mass255.10
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline
SMILESCc1nn(C)cc1CNc1cc(F)cc(F)c1F
InChIInChI=1S/C12H12F3N3/c1-7-8(6-18(2)17-7)5-16-11-4-9(13)3-10(14)12(11)15/h3-4,6,16H,5H2,1-2H3
InChIKeyFUXBWJQADWTZQV-UHFFFAOYSA-N
XLogP2.76
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1,3-dimethylpyrazol-4-yl)methyl]-3,5-difluoropyridin-2-amine
CID 112676039
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluoro-3-methylaniline
CID 113351725
2,3,5-trifluoro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 55118875
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,6-difluoro-3-methylaniline
CID 83089818
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-3-methylaniline
CID 82686795
2,3,5-trifluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 82866486
4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile
CID 83089078
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoro-5-methyl-2-nitroaniline
CID 103591846
3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline
CID 83085930
N-[(2,4-difluorophenyl)methyl]-2,3,5-trifluoroaniline
CID 55118690
2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid
CID 107540460
4-N-[(1,3-dimethylpyrazol-4-yl)methyl]-6-N,2-dimethylpyrimidine-4,6-diamine
CID 112672280

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline (CID 83088722) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline is Cc1nn(C)cc1CNc1cc(F)cc(F)c1F.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline?
The InChIKey is FUXBWJQADWTZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3/c1-7-8(6-18(2)17-7)5-16-11-4-9(13)3-10(14)12(11)15/h3-4,6,16H,5H2,1-2H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline has a molecular weight of 255.24 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,5-trifluoroaniline is sourced from PubChem (CID 83088722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).