2-[2-(1,3-dioxan-5-yl)tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline

C18H16F3N5O2 — CID 135372332

IUPAC2-[2-(1,3-dioxan-5-yl)tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline
SMILESFC(F)(F)c1ccc(Nc2ccccc2-c2nnn(C3COCOC3)n2)cc1
InChIInChI=1S/C18H16F3N5O2/c19-18(20,21)12-5-7-13(8-6-12)22-16-4-2-1-3-15(16)17-23-25-26(24-17)14-9-27-11-28-10-14/h1-8,14,22H,9-11H2
InChIKeySEYSPMSOLAMPIG-UHFFFAOYSA-N
MW391.35 g/mol
LogP3.65
Rot. Bonds4

About 2-[2-(1,3-dioxan-5-yl)tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline

2-[2-(1,3-dioxan-5-yl)tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline (PubChem CID 135372332) has the molecular formula C18H16F3N5O2 and a molecular weight of 391.35 g/mol. Its IUPAC name is 2-[2-(1,3-dioxan-5-yl)tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline.

Molecular Properties

Compound Name2-[2-(1,3-dioxan-5-yl)tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline
PubChem CID135372332
Molecular FormulaC18H16F3N5O2
Molecular Weight391.35 g/mol
Exact Mass391.13
IUPAC Name2-[2-(1,3-dioxan-5-yl)tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline
SMILESFC(F)(F)c1ccc(Nc2ccccc2-c2nnn(C3COCOC3)n2)cc1
InChIInChI=1S/C18H16F3N5O2/c19-18(20,21)12-5-7-13(8-6-12)22-16-4-2-1-3-15(16)17-23-25-26(24-17)14-9-27-11-28-10-14/h1-8,14,22H,9-11H2
InChIKeySEYSPMSOLAMPIG-UHFFFAOYSA-N
XLogP3.65
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxan-5-yl)tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline?
The IUPAC name of 2-[2-(1,3-dioxan-5-yl)tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline (CID 135372332) is 2-[2-(1,3-dioxan-5-yl)tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline.
What is the SMILES notation for 2-[2-(1,3-dioxan-5-yl)tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline?
The canonical SMILES for 2-[2-(1,3-dioxan-5-yl)tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline is FC(F)(F)c1ccc(Nc2ccccc2-c2nnn(C3COCOC3)n2)cc1.
What is the InChIKey of 2-[2-(1,3-dioxan-5-yl)tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline?
The InChIKey is SEYSPMSOLAMPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2/c19-18(20,21)12-5-7-13(8-6-12)22-16-4-2-1-3-15(16)17-23-25-26(24-17)14-9-27-11-28-10-14/h1-8,14,22H,9-11H2.
What are the key properties of 2-[2-(1,3-dioxan-5-yl)tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline?
2-[2-(1,3-dioxan-5-yl)tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline has a molecular weight of 391.35 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxan-5-yl)tetrazol-5-yl]-N-[4-(trifluoromethyl)phenyl]aniline is sourced from PubChem (CID 135372332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).