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

C15H8ClF4N5O3 — CID 52727577

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(5-fluoro-2-nitrophenoxy)methyl]tetrazole
SMILESO=[N+]([O-])c1ccc(F)cc1OCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C15H8ClF4N5O3/c16-8-1-3-11(10(5-8)15(18,19)20)24-14(21-22-23-24)7-28-13-6-9(17)2-4-12(13)25(26)27/h1-6H,7H2
InChIKeyNVSATCIHHIPDSU-UHFFFAOYSA-N
MW417.71 g/mol
LogP3.96
Rot. Bonds5

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

1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(5-fluoro-2-nitrophenoxy)methyl]tetrazole (PubChem CID 52727577) has the molecular formula C15H8ClF4N5O3 and a molecular weight of 417.71 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(5-fluoro-2-nitrophenoxy)methyl]tetrazole.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(5-fluoro-2-nitrophenoxy)methyl]tetrazole
PubChem CID52727577
Molecular FormulaC15H8ClF4N5O3
Molecular Weight417.71 g/mol
Exact Mass417.03
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(5-fluoro-2-nitrophenoxy)methyl]tetrazole
SMILESO=[N+]([O-])c1ccc(F)cc1OCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C15H8ClF4N5O3/c16-8-1-3-11(10(5-8)15(18,19)20)24-14(21-22-23-24)7-28-13-6-9(17)2-4-12(13)25(26)27/h1-6H,7H2
InChIKeyNVSATCIHHIPDSU-UHFFFAOYSA-N
XLogP3.96
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.71
LogP ≤ 53.96
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-[(5-fluoro-2-nitrophenoxy)methyl]tetrazole?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(5-fluoro-2-nitrophenoxy)methyl]tetrazole (CID 52727577) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(5-fluoro-2-nitrophenoxy)methyl]tetrazole.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(5-fluoro-2-nitrophenoxy)methyl]tetrazole?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(5-fluoro-2-nitrophenoxy)methyl]tetrazole is O=[N+]([O-])c1ccc(F)cc1OCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(5-fluoro-2-nitrophenoxy)methyl]tetrazole?
The InChIKey is NVSATCIHHIPDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF4N5O3/c16-8-1-3-11(10(5-8)15(18,19)20)24-14(21-22-23-24)7-28-13-6-9(17)2-4-12(13)25(26)27/h1-6H,7H2.
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(5-fluoro-2-nitrophenoxy)methyl]tetrazole?
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(5-fluoro-2-nitrophenoxy)methyl]tetrazole has a molecular weight of 417.71 g/mol, XLogP of 3.96, 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-[(5-fluoro-2-nitrophenoxy)methyl]tetrazole is sourced from PubChem (CID 52727577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).