2-(2-pyrimidin-4-yltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline

C18H12F3N7 — CID 146402504

IUPAC2-(2-pyrimidin-4-yltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline
SMILESFC(F)(F)c1ccc(Nc2ccccc2-c2nnn(-c3ccncn3)n2)cc1
InChIInChI=1S/C18H12F3N7/c19-18(20,21)12-5-7-13(8-6-12)24-15-4-2-1-3-14(15)17-25-27-28(26-17)16-9-10-22-11-23-16/h1-11,24H
InChIKeyWMYXNDWDJHXJNQ-UHFFFAOYSA-N
MW383.34 g/mol
LogP3.88
Rot. Bonds4

About 2-(2-pyrimidin-4-yltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline

2-(2-pyrimidin-4-yltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline (PubChem CID 146402504) has the molecular formula C18H12F3N7 and a molecular weight of 383.34 g/mol. Its IUPAC name is 2-(2-pyrimidin-4-yltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name2-(2-pyrimidin-4-yltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline
PubChem CID146402504
Molecular FormulaC18H12F3N7
Molecular Weight383.34 g/mol
Exact Mass383.11
IUPAC Name2-(2-pyrimidin-4-yltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline
SMILESFC(F)(F)c1ccc(Nc2ccccc2-c2nnn(-c3ccncn3)n2)cc1
InChIInChI=1S/C18H12F3N7/c19-18(20,21)12-5-7-13(8-6-12)24-15-4-2-1-3-14(15)17-25-27-28(26-17)16-9-10-22-11-23-16/h1-11,24H
InChIKeyWMYXNDWDJHXJNQ-UHFFFAOYSA-N
XLogP3.88
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrimidin-4-yltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 2-(2-pyrimidin-4-yltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline (CID 146402504) is 2-(2-pyrimidin-4-yltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 2-(2-pyrimidin-4-yltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 2-(2-pyrimidin-4-yltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline is FC(F)(F)c1ccc(Nc2ccccc2-c2nnn(-c3ccncn3)n2)cc1.
What is the InChIKey of 2-(2-pyrimidin-4-yltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline?
The InChIKey is WMYXNDWDJHXJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N7/c19-18(20,21)12-5-7-13(8-6-12)24-15-4-2-1-3-14(15)17-25-27-28(26-17)16-9-10-22-11-23-16/h1-11,24H.
What are the key properties of 2-(2-pyrimidin-4-yltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline?
2-(2-pyrimidin-4-yltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline has a molecular weight of 383.34 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrimidin-4-yltetrazol-5-yl)-N-[4-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 146402504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).