2-[4-[(1R)-2-tert-butylcyclobutyl]phenoxy]-4-[4-(trifluoromethoxy)phenyl]benzaldehyde

C28H27F3O3 — CID 143874982

IUPAC2-[4-[(1R)-2-tert-butylcyclobutyl]phenoxy]-4-[4-(trifluoromethoxy)phenyl]benzaldehyde
SMILESCC(C)(C)C1CC[C@H]1c1ccc(Oc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2C=O)cc1
InChIInChI=1S/C28H27F3O3/c1-27(2,3)25-15-14-24(25)19-8-10-22(11-9-19)33-26-16-20(4-5-21(26)17-32)18-6-12-23(13-7-18)34-28(29,30)31/h4-13,16-17,24-25H,14-15H2,1-3H3/t24-,25?/m0/s1
InChIKeyVFSFQLLKEMXPCL-SKCDSABHSA-N
MW468.52 g/mol
LogP8.40
Rot. Bonds6

About 2-[4-[(1R)-2-tert-butylcyclobutyl]phenoxy]-4-[4-(trifluoromethoxy)phenyl]benzaldehyde

2-[4-[(1R)-2-tert-butylcyclobutyl]phenoxy]-4-[4-(trifluoromethoxy)phenyl]benzaldehyde (PubChem CID 143874982) has the molecular formula C28H27F3O3 and a molecular weight of 468.52 g/mol. Its IUPAC name is 2-[4-[(1R)-2-tert-butylcyclobutyl]phenoxy]-4-[4-(trifluoromethoxy)phenyl]benzaldehyde.

Molecular Properties

Compound Name2-[4-[(1R)-2-tert-butylcyclobutyl]phenoxy]-4-[4-(trifluoromethoxy)phenyl]benzaldehyde
PubChem CID143874982
Molecular FormulaC28H27F3O3
Molecular Weight468.52 g/mol
Exact Mass468.19
IUPAC Name2-[4-[(1R)-2-tert-butylcyclobutyl]phenoxy]-4-[4-(trifluoromethoxy)phenyl]benzaldehyde
SMILESCC(C)(C)C1CC[C@H]1c1ccc(Oc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2C=O)cc1
InChIInChI=1S/C28H27F3O3/c1-27(2,3)25-15-14-24(25)19-8-10-22(11-9-19)33-26-16-20(4-5-21(26)17-32)18-6-12-23(13-7-18)34-28(29,30)31/h4-13,16-17,24-25H,14-15H2,1-3H3/t24-,25?/m0/s1
InChIKeyVFSFQLLKEMXPCL-SKCDSABHSA-N
XLogP8.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]benzaldehyde
CID 58008239
2-(4-tert-butylphenoxy)-1-(2-methoxyethenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 90919320
4-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzaldehyde
CID 134627713
2,5-bis[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 162538499
(E)-3-[2-[4-(2,2-dimethylpropyl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 89139566
(E)-3-[2-[4-(2-methylbutan-2-yl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 58008029
2-[4-[4-(trifluoromethoxy)phenyl]phenyl]cyclopentane-1-carboxamide
CID 18006320
3-[4-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid
CID 91136893
2-fluoro-4-[4-(trifluoromethoxy)phenoxy]benzaldehyde
CID 58007717
CID 89165379
CID 89165379
2-(4-ethylphenoxy)-4-(trifluoromethyl)benzaldehyde
CID 166001241
(3E)-4-[2-(4-butoxyphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenyl]buta-1,3-dien-2-ol
CID 89139577

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R)-2-tert-butylcyclobutyl]phenoxy]-4-[4-(trifluoromethoxy)phenyl]benzaldehyde?
The IUPAC name of 2-[4-[(1R)-2-tert-butylcyclobutyl]phenoxy]-4-[4-(trifluoromethoxy)phenyl]benzaldehyde (CID 143874982) is 2-[4-[(1R)-2-tert-butylcyclobutyl]phenoxy]-4-[4-(trifluoromethoxy)phenyl]benzaldehyde.
What is the SMILES notation for 2-[4-[(1R)-2-tert-butylcyclobutyl]phenoxy]-4-[4-(trifluoromethoxy)phenyl]benzaldehyde?
The canonical SMILES for 2-[4-[(1R)-2-tert-butylcyclobutyl]phenoxy]-4-[4-(trifluoromethoxy)phenyl]benzaldehyde is CC(C)(C)C1CC[C@H]1c1ccc(Oc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2C=O)cc1.
What is the InChIKey of 2-[4-[(1R)-2-tert-butylcyclobutyl]phenoxy]-4-[4-(trifluoromethoxy)phenyl]benzaldehyde?
The InChIKey is VFSFQLLKEMXPCL-SKCDSABHSA-N. The full InChI is InChI=1S/C28H27F3O3/c1-27(2,3)25-15-14-24(25)19-8-10-22(11-9-19)33-26-16-20(4-5-21(26)17-32)18-6-12-23(13-7-18)34-28(29,30)31/h4-13,16-17,24-25H,14-15H2,1-3H3/t24-,25?/m0/s1.
What are the key properties of 2-[4-[(1R)-2-tert-butylcyclobutyl]phenoxy]-4-[4-(trifluoromethoxy)phenyl]benzaldehyde?
2-[4-[(1R)-2-tert-butylcyclobutyl]phenoxy]-4-[4-(trifluoromethoxy)phenyl]benzaldehyde has a molecular weight of 468.52 g/mol, XLogP of 8.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R)-2-tert-butylcyclobutyl]phenoxy]-4-[4-(trifluoromethoxy)phenyl]benzaldehyde is sourced from PubChem (CID 143874982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).