2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]benzaldehyde

C24H22F3NO3 — CID 58008239

IUPAC2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]benzaldehyde
SMILESCC(C)(C)c1ccc(Oc2cc(Nc3ccc(OC(F)(F)F)cc3)ccc2C=O)cc1
InChIInChI=1S/C24H22F3NO3/c1-23(2,3)17-5-10-20(11-6-17)30-22-14-19(7-4-16(22)15-29)28-18-8-12-21(13-9-18)31-24(25,26)27/h4-15,28H,1-3H3
InChIKeyYIGFRMCTKBYVLM-UHFFFAOYSA-N
MW429.44 g/mol
LogP7.23
Rot. Bonds6

About 2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]benzaldehyde

2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]benzaldehyde (PubChem CID 58008239) has the molecular formula C24H22F3NO3 and a molecular weight of 429.44 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]benzaldehyde.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]benzaldehyde
PubChem CID58008239
Molecular FormulaC24H22F3NO3
Molecular Weight429.44 g/mol
Exact Mass429.16
IUPAC Name2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]benzaldehyde
SMILESCC(C)(C)c1ccc(Oc2cc(Nc3ccc(OC(F)(F)F)cc3)ccc2C=O)cc1
InChIInChI=1S/C24H22F3NO3/c1-23(2,3)17-5-10-20(11-6-17)30-22-14-19(7-4-16(22)15-29)28-18-8-12-21(13-9-18)31-24(25,26)27/h4-15,28H,1-3H3
InChIKeyYIGFRMCTKBYVLM-UHFFFAOYSA-N
XLogP7.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]phenoxy]acetate
CID 58007883
2-(4-tert-butylphenoxy)-1-(2-methoxyethenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 90919320
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
2-(4-ethylphenoxy)-4-(trifluoromethyl)benzaldehyde
CID 166001241
2-[4-[(1R)-2-tert-butylcyclobutyl]phenoxy]-4-[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 143874982
2-fluoro-4-[4-(trifluoromethoxy)phenoxy]benzaldehyde
CID 58007717
CID 89165379
CID 89165379
6-methoxy-2-N,3-N-bis[4-(trifluoromethoxy)phenyl]quinoxaline-2,3-diamine
CID 155541028
2-(methoxymethoxy)-4-(trifluoromethoxy)benzaldehyde
CID 53465447
5-(1,1-difluoroethyl)-2-(trifluoromethoxy)benzaldehyde
CID 18677608
ethyl 3-[2-[(4-tert-butylphenyl)methoxy]-5-[4-(trifluoromethoxy)anilino]phenyl]propanoate
CID 58007904
[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenyl]methanol
CID 58007706

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]benzaldehyde?
The IUPAC name of 2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]benzaldehyde (CID 58008239) is 2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]benzaldehyde.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]benzaldehyde?
The canonical SMILES for 2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]benzaldehyde is CC(C)(C)c1ccc(Oc2cc(Nc3ccc(OC(F)(F)F)cc3)ccc2C=O)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]benzaldehyde?
The InChIKey is YIGFRMCTKBYVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO3/c1-23(2,3)17-5-10-20(11-6-17)30-22-14-19(7-4-16(22)15-29)28-18-8-12-21(13-9-18)31-24(25,26)27/h4-15,28H,1-3H3.
What are the key properties of 2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]benzaldehyde?
2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]benzaldehyde has a molecular weight of 429.44 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]benzaldehyde is sourced from PubChem (CID 58008239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).