2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-5-nitrobenzaldehyde

C16H9ClF3N5O4 — CID 52727835

IUPAC2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1OCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C16H9ClF3N5O4/c17-10-1-3-13(12(6-10)16(18,19)20)24-15(21-22-23-24)8-29-14-4-2-11(25(27)28)5-9(14)7-26/h1-7H,8H2
InChIKeyBBTLSJZZNMAJCF-UHFFFAOYSA-N
MW427.73 g/mol
LogP3.63
Rot. Bonds6

About 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-5-nitrobenzaldehyde

2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-5-nitrobenzaldehyde (PubChem CID 52727835) has the molecular formula C16H9ClF3N5O4 and a molecular weight of 427.73 g/mol. Its IUPAC name is 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-5-nitrobenzaldehyde
PubChem CID52727835
Molecular FormulaC16H9ClF3N5O4
Molecular Weight427.73 g/mol
Exact Mass427.03
IUPAC Name2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1OCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C16H9ClF3N5O4/c17-10-1-3-13(12(6-10)16(18,19)20)24-15(21-22-23-24)8-29-14-4-2-11(25(27)28)5-9(14)7-26/h1-7H,8H2
InChIKeyBBTLSJZZNMAJCF-UHFFFAOYSA-N
XLogP3.63
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.73
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-5-nitrobenzaldehyde?
The IUPAC name of 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-5-nitrobenzaldehyde (CID 52727835) is 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-5-nitrobenzaldehyde.
What is the SMILES notation for 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-5-nitrobenzaldehyde?
The canonical SMILES for 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-5-nitrobenzaldehyde is O=Cc1cc([N+](=O)[O-])ccc1OCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-5-nitrobenzaldehyde?
The InChIKey is BBTLSJZZNMAJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N5O4/c17-10-1-3-13(12(6-10)16(18,19)20)24-15(21-22-23-24)8-29-14-4-2-11(25(27)28)5-9(14)7-26/h1-7H,8H2.
What are the key properties of 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-5-nitrobenzaldehyde?
2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-5-nitrobenzaldehyde has a molecular weight of 427.73 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-chloro-2-(trifluoromethyl)phenyl]tetrazol-5-yl]methoxy]-5-nitrobenzaldehyde is sourced from PubChem (CID 52727835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).