2,2,2-trifluoroacetic acid;5-(9H-xanthen-3-yl)-2H-tetrazole

C16H11F3N4O3 — CID 174528215

IUPAC2,2,2-trifluoroacetic acid;5-(9H-xanthen-3-yl)-2H-tetrazole
SMILESO=C(O)C(F)(F)F.c1ccc2c(c1)Cc1ccc(-c3nn[nH]n3)cc1O2
InChIInChI=1S/C14H10N4O.C2HF3O2/c1-2-4-12-9(3-1)7-10-5-6-11(8-13(10)19-12)14-15-17-18-16-14;3-2(4,5)1(6)7/h1-6,8H,7H2,(H,15,16,17,18);(H,6,7)
InChIKeyVDJPLAJATGJZIR-UHFFFAOYSA-N
MW364.28 g/mol
LogP3.20
Rot. Bonds1

About 2,2,2-trifluoroacetic acid;5-(9H-xanthen-3-yl)-2H-tetrazole

2,2,2-trifluoroacetic acid;5-(9H-xanthen-3-yl)-2H-tetrazole (PubChem CID 174528215) has the molecular formula C16H11F3N4O3 and a molecular weight of 364.28 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;5-(9H-xanthen-3-yl)-2H-tetrazole.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;5-(9H-xanthen-3-yl)-2H-tetrazole
PubChem CID174528215
Molecular FormulaC16H11F3N4O3
Molecular Weight364.28 g/mol
Exact Mass364.08
IUPAC Name2,2,2-trifluoroacetic acid;5-(9H-xanthen-3-yl)-2H-tetrazole
SMILESO=C(O)C(F)(F)F.c1ccc2c(c1)Cc1ccc(-c3nn[nH]n3)cc1O2
InChIInChI=1S/C14H10N4O.C2HF3O2/c1-2-4-12-9(3-1)7-10-5-6-11(8-13(10)19-12)14-15-17-18-16-14;3-2(4,5)1(6)7/h1-6,8H,7H2,(H,15,16,17,18);(H,6,7)
InChIKeyVDJPLAJATGJZIR-UHFFFAOYSA-N
XLogP3.20
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;5-(9H-xanthen-3-yl)-2H-tetrazole?
The IUPAC name of 2,2,2-trifluoroacetic acid;5-(9H-xanthen-3-yl)-2H-tetrazole (CID 174528215) is 2,2,2-trifluoroacetic acid;5-(9H-xanthen-3-yl)-2H-tetrazole.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;5-(9H-xanthen-3-yl)-2H-tetrazole?
The canonical SMILES for 2,2,2-trifluoroacetic acid;5-(9H-xanthen-3-yl)-2H-tetrazole is O=C(O)C(F)(F)F.c1ccc2c(c1)Cc1ccc(-c3nn[nH]n3)cc1O2.
What is the InChIKey of 2,2,2-trifluoroacetic acid;5-(9H-xanthen-3-yl)-2H-tetrazole?
The InChIKey is VDJPLAJATGJZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O.C2HF3O2/c1-2-4-12-9(3-1)7-10-5-6-11(8-13(10)19-12)14-15-17-18-16-14;3-2(4,5)1(6)7/h1-6,8H,7H2,(H,15,16,17,18);(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;5-(9H-xanthen-3-yl)-2H-tetrazole?
2,2,2-trifluoroacetic acid;5-(9H-xanthen-3-yl)-2H-tetrazole has a molecular weight of 364.28 g/mol, XLogP of 3.20, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;5-(9H-xanthen-3-yl)-2H-tetrazole is sourced from PubChem (CID 174528215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).