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

C18H13F6N3 — CID 87550455

IUPAC4-(trifluoromethyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
SMILESFC(F)(F)c1ccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H13F6N3/c19-17(20,21)13-3-1-11(2-4-13)16-12(10-26-27-16)9-25-15-7-5-14(6-8-15)18(22,23)24/h1-8,10,25H,9H2,(H,26,27)
InChIKeyAPDPBIFWKJCXHD-UHFFFAOYSA-N
MW385.31 g/mol
LogP5.73
Rot. Bonds4

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

4-(trifluoromethyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline (PubChem CID 87550455) has the molecular formula C18H13F6N3 and a molecular weight of 385.31 g/mol. Its IUPAC name is 4-(trifluoromethyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name4-(trifluoromethyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
PubChem CID87550455
Molecular FormulaC18H13F6N3
Molecular Weight385.31 g/mol
Exact Mass385.10
IUPAC Name4-(trifluoromethyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline
SMILESFC(F)(F)c1ccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H13F6N3/c19-17(20,21)13-3-1-11(2-4-13)16-12(10-26-27-16)9-25-15-7-5-14(6-8-15)18(22,23)24/h1-8,10,25H,9H2,(H,26,27)
InChIKeyAPDPBIFWKJCXHD-UHFFFAOYSA-N
XLogP5.73
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.31
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The IUPAC name of 4-(trifluoromethyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline (CID 87550455) is 4-(trifluoromethyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline.
What is the SMILES notation for 4-(trifluoromethyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The canonical SMILES for 4-(trifluoromethyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline is FC(F)(F)c1ccc(NCc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-(trifluoromethyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
The InChIKey is APDPBIFWKJCXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6N3/c19-17(20,21)13-3-1-11(2-4-13)16-12(10-26-27-16)9-25-15-7-5-14(6-8-15)18(22,23)24/h1-8,10,25H,9H2,(H,26,27).
What are the key properties of 4-(trifluoromethyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline?
4-(trifluoromethyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline has a molecular weight of 385.31 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)-N-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]aniline is sourced from PubChem (CID 87550455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).