4-[diazenyl-[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde

C15H11F3N2O2 — CID 91338085

IUPAC4-[diazenyl-[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde
SMILES[H]/N=N/C(c1ccc(C=O)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H11F3N2O2/c16-15(17,18)22-13-7-5-12(6-8-13)14(20-19)11-3-1-10(9-21)2-4-11/h1-9,14,19H/b20-19+
InChIKeyDMKSGTFQXXXXIB-FMQUCBEESA-N
MW308.26 g/mol
LogP4.52
Rot. Bonds5

About 4-[diazenyl-[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde

4-[diazenyl-[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde (PubChem CID 91338085) has the molecular formula C15H11F3N2O2 and a molecular weight of 308.26 g/mol. Its IUPAC name is 4-[diazenyl-[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde.

Molecular Properties

Compound Name4-[diazenyl-[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde
PubChem CID91338085
Molecular FormulaC15H11F3N2O2
Molecular Weight308.26 g/mol
Exact Mass308.08
IUPAC Name4-[diazenyl-[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde
SMILES[H]/N=N/C(c1ccc(C=O)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H11F3N2O2/c16-15(17,18)22-13-7-5-12(6-8-13)14(20-19)11-3-1-10(9-21)2-4-11/h1-9,14,19H/b20-19+
InChIKeyDMKSGTFQXXXXIB-FMQUCBEESA-N
XLogP4.52
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1,4-bis[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzene
CID 23625072
N-methylethanamine;4-(trifluoromethoxy)benzaldehyde
CID 171100197
4-[(E)-C-[4-(trifluoromethoxy)phenyl]carbonohydrazonoyl]benzaldehyde
CID 87214534
2-amino-2-[4-(trifluoromethoxy)phenyl]acetaldehyde
CID 90042234
4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]benzaldehyde
CID 122360982
methane;4-[5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]benzaldehyde
CID 143849528
(Z)-3-[4-(trifluoromethoxy)phenyl]prop-2-enal
CID 122129912
1-(2-phenylethenyl)-4-(trifluoromethoxy)benzene
CID 138115533
4-hydroxy-3-[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 165416807
4-[2-[4-(trifluoromethoxy)phenyl]ethenyl]aniline
CID 72575162
4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]aniline
CID 59838870
4-[4-(trifluoromethoxy)phenyl]but-3-enal
CID 90952053

Frequently Asked Questions

What is the IUPAC name of 4-[diazenyl-[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde?
The IUPAC name of 4-[diazenyl-[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde (CID 91338085) is 4-[diazenyl-[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde.
What is the SMILES notation for 4-[diazenyl-[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde?
The canonical SMILES for 4-[diazenyl-[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde is [H]/N=N/C(c1ccc(C=O)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-[diazenyl-[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde?
The InChIKey is DMKSGTFQXXXXIB-FMQUCBEESA-N. The full InChI is InChI=1S/C15H11F3N2O2/c16-15(17,18)22-13-7-5-12(6-8-13)14(20-19)11-3-1-10(9-21)2-4-11/h1-9,14,19H/b20-19+.
What are the key properties of 4-[diazenyl-[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde?
4-[diazenyl-[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde has a molecular weight of 308.26 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[diazenyl-[4-(trifluoromethoxy)phenyl]methyl]benzaldehyde is sourced from PubChem (CID 91338085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).