N-methyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]aniline

C12H12F3N3 — CID 91454135

IUPACN-methyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]aniline
SMILESCNc1ccc(Cc2cn[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C12H12F3N3/c1-16-10-4-2-8(3-5-10)6-9-7-17-18-11(9)12(13,14)15/h2-5,7,16H,6H2,1H3,(H,17,18)
InChIKeyRJBUCFXLGVFXKO-UHFFFAOYSA-N
MW255.24 g/mol
LogP3.06
Rot. Bonds3

About N-methyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]aniline

N-methyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]aniline (PubChem CID 91454135) has the molecular formula C12H12F3N3 and a molecular weight of 255.24 g/mol. Its IUPAC name is N-methyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]aniline.

Molecular Properties

Compound NameN-methyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]aniline
PubChem CID91454135
Molecular FormulaC12H12F3N3
Molecular Weight255.24 g/mol
Exact Mass255.10
IUPAC NameN-methyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]aniline
SMILESCNc1ccc(Cc2cn[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C12H12F3N3/c1-16-10-4-2-8(3-5-10)6-9-7-17-18-11(9)12(13,14)15/h2-5,7,16H,6H2,1H3,(H,17,18)
InChIKeyRJBUCFXLGVFXKO-UHFFFAOYSA-N
XLogP3.06
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]aniline?
The IUPAC name of N-methyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]aniline (CID 91454135) is N-methyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]aniline.
What is the SMILES notation for N-methyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]aniline?
The canonical SMILES for N-methyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]aniline is CNc1ccc(Cc2cn[nH]c2C(F)(F)F)cc1.
What is the InChIKey of N-methyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]aniline?
The InChIKey is RJBUCFXLGVFXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3/c1-16-10-4-2-8(3-5-10)6-9-7-17-18-11(9)12(13,14)15/h2-5,7,16H,6H2,1H3,(H,17,18).
What are the key properties of N-methyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]aniline?
N-methyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]aniline has a molecular weight of 255.24 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]aniline is sourced from PubChem (CID 91454135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).