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

C16H11ClF3N5O4 — CID 52727462

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(2-methoxy-5-nitrophenoxy)methyl]tetrazole
SMILESCOc1ccc([N+](=O)[O-])cc1OCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C16H11ClF3N5O4/c1-28-13-5-3-10(25(26)27)7-14(13)29-8-15-21-22-23-24(15)12-4-2-9(17)6-11(12)16(18,19)20/h2-7H,8H2,1H3
InChIKeyUPTAEXAXVHGUPX-UHFFFAOYSA-N
MW429.74 g/mol
LogP3.83
Rot. Bonds6

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

1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(2-methoxy-5-nitrophenoxy)methyl]tetrazole (PubChem CID 52727462) has the molecular formula C16H11ClF3N5O4 and a molecular weight of 429.74 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(2-methoxy-5-nitrophenoxy)methyl]tetrazole.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(2-methoxy-5-nitrophenoxy)methyl]tetrazole
PubChem CID52727462
Molecular FormulaC16H11ClF3N5O4
Molecular Weight429.74 g/mol
Exact Mass429.05
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(2-methoxy-5-nitrophenoxy)methyl]tetrazole
SMILESCOc1ccc([N+](=O)[O-])cc1OCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C16H11ClF3N5O4/c1-28-13-5-3-10(25(26)27)7-14(13)29-8-15-21-22-23-24(15)12-4-2-9(17)6-11(12)16(18,19)20/h2-7H,8H2,1H3
InChIKeyUPTAEXAXVHGUPX-UHFFFAOYSA-N
XLogP3.83
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.74
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(2-methoxy-5-nitrophenoxy)methyl]tetrazole?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(2-methoxy-5-nitrophenoxy)methyl]tetrazole (CID 52727462) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(2-methoxy-5-nitrophenoxy)methyl]tetrazole.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(2-methoxy-5-nitrophenoxy)methyl]tetrazole?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(2-methoxy-5-nitrophenoxy)methyl]tetrazole is COc1ccc([N+](=O)[O-])cc1OCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(2-methoxy-5-nitrophenoxy)methyl]tetrazole?
The InChIKey is UPTAEXAXVHGUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N5O4/c1-28-13-5-3-10(25(26)27)7-14(13)29-8-15-21-22-23-24(15)12-4-2-9(17)6-11(12)16(18,19)20/h2-7H,8H2,1H3.
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(2-methoxy-5-nitrophenoxy)methyl]tetrazole?
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(2-methoxy-5-nitrophenoxy)methyl]tetrazole has a molecular weight of 429.74 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[(2-methoxy-5-nitrophenoxy)methyl]tetrazole is sourced from PubChem (CID 52727462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).