2-methyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline

C18H16F3N3 — CID 90960813

IUPAC2-methyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline
SMILESCc1ccccc1NC(c1cn[nH]c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H16F3N3/c1-12-6-2-5-9-16(12)24-17(13-10-22-23-11-13)14-7-3-4-8-15(14)18(19,20)21/h2-11,17,24H,1H3,(H,22,23)
InChIKeyBNFRWYISVMPYBA-UHFFFAOYSA-N
MW331.34 g/mol
LogP4.94
Rot. Bonds4

About 2-methyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline

2-methyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 90960813) has the molecular formula C18H16F3N3 and a molecular weight of 331.34 g/mol. Its IUPAC name is 2-methyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name2-methyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID90960813
Molecular FormulaC18H16F3N3
Molecular Weight331.34 g/mol
Exact Mass331.13
IUPAC Name2-methyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline
SMILESCc1ccccc1NC(c1cn[nH]c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H16F3N3/c1-12-6-2-5-9-16(12)24-17(13-10-22-23-11-13)14-7-3-4-8-15(14)18(19,20)21/h2-11,17,24H,1H3,(H,22,23)
InChIKeyBNFRWYISVMPYBA-UHFFFAOYSA-N
XLogP4.94
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 2-methyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline (CID 90960813) is 2-methyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 2-methyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 2-methyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline is Cc1ccccc1NC(c1cn[nH]c1)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-methyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is BNFRWYISVMPYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3/c1-12-6-2-5-9-16(12)24-17(13-10-22-23-11-13)14-7-3-4-8-15(14)18(19,20)21/h2-11,17,24H,1H3,(H,22,23).
What are the key properties of 2-methyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
2-methyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 331.34 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 90960813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).