1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-nitrophenoxy)methyl]tetrazole

C15H9ClF3N5O3 — CID 52727492

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-nitrophenoxy)methyl]tetrazole
SMILESO=[N+]([O-])c1cccc(OCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)c1
InChIInChI=1S/C15H9ClF3N5O3/c16-9-4-5-13(12(6-9)15(17,18)19)23-14(20-21-22-23)8-27-11-3-1-2-10(7-11)24(25)26/h1-7H,8H2
InChIKeyXWBWSQAHTSWQNK-UHFFFAOYSA-N
MW399.72 g/mol
LogP3.82
Rot. Bonds5

About 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-nitrophenoxy)methyl]tetrazole

1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-nitrophenoxy)methyl]tetrazole (PubChem CID 52727492) has the molecular formula C15H9ClF3N5O3 and a molecular weight of 399.72 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-nitrophenoxy)methyl]tetrazole.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-nitrophenoxy)methyl]tetrazole
PubChem CID52727492
Molecular FormulaC15H9ClF3N5O3
Molecular Weight399.72 g/mol
Exact Mass399.03
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-nitrophenoxy)methyl]tetrazole
SMILESO=[N+]([O-])c1cccc(OCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)c1
InChIInChI=1S/C15H9ClF3N5O3/c16-9-4-5-13(12(6-9)15(17,18)19)23-14(20-21-22-23)8-27-11-3-1-2-10(7-11)24(25)26/h1-7H,8H2
InChIKeyXWBWSQAHTSWQNK-UHFFFAOYSA-N
XLogP3.82
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.72
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-nitrophenoxy)methyl]tetrazole?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-nitrophenoxy)methyl]tetrazole (CID 52727492) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-nitrophenoxy)methyl]tetrazole.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-nitrophenoxy)methyl]tetrazole?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-nitrophenoxy)methyl]tetrazole is O=[N+]([O-])c1cccc(OCc2nnnn2-c2ccc(Cl)cc2C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-nitrophenoxy)methyl]tetrazole?
The InChIKey is XWBWSQAHTSWQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N5O3/c16-9-4-5-13(12(6-9)15(17,18)19)23-14(20-21-22-23)8-27-11-3-1-2-10(7-11)24(25)26/h1-7H,8H2.
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-nitrophenoxy)methyl]tetrazole?
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-nitrophenoxy)methyl]tetrazole has a molecular weight of 399.72 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(3-nitrophenoxy)methyl]tetrazole is sourced from PubChem (CID 52727492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).