3-(3-propan-2-ylphenyl)-5-(trifluoromethoxy)benzaldehyde

C17H15F3O2 — CID 175670422

IUPAC3-(3-propan-2-ylphenyl)-5-(trifluoromethoxy)benzaldehyde
SMILESCC(C)c1cccc(-c2cc(C=O)cc(OC(F)(F)F)c2)c1
InChIInChI=1S/C17H15F3O2/c1-11(2)13-4-3-5-14(8-13)15-6-12(10-21)7-16(9-15)22-17(18,19)20/h3-11H,1-2H3
InChIKeyRNFNDKWBMRIABD-UHFFFAOYSA-N
MW308.30 g/mol
LogP5.19
Rot. Bonds4

About 3-(3-propan-2-ylphenyl)-5-(trifluoromethoxy)benzaldehyde

3-(3-propan-2-ylphenyl)-5-(trifluoromethoxy)benzaldehyde (PubChem CID 175670422) has the molecular formula C17H15F3O2 and a molecular weight of 308.30 g/mol. Its IUPAC name is 3-(3-propan-2-ylphenyl)-5-(trifluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name3-(3-propan-2-ylphenyl)-5-(trifluoromethoxy)benzaldehyde
PubChem CID175670422
Molecular FormulaC17H15F3O2
Molecular Weight308.30 g/mol
Exact Mass308.10
IUPAC Name3-(3-propan-2-ylphenyl)-5-(trifluoromethoxy)benzaldehyde
SMILESCC(C)c1cccc(-c2cc(C=O)cc(OC(F)(F)F)c2)c1
InChIInChI=1S/C17H15F3O2/c1-11(2)13-4-3-5-14(8-13)15-6-12(10-21)7-16(9-15)22-17(18,19)20/h3-11H,1-2H3
InChIKeyRNFNDKWBMRIABD-UHFFFAOYSA-N
XLogP5.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.30
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-5-(trifluoromethoxy)benzaldehyde
CID 122475037
4-(3-propan-2-ylphenyl)-2-(trifluoromethoxy)benzaldehyde
CID 175665723
3-[3-hydroxy-5-(trifluoromethoxy)phenyl]benzaldehyde
CID 53221935
3-(2,3-dimethylphenyl)-5-(trifluoromethoxy)benzaldehyde
CID 175670387
2-[3-[3-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 176514336
methane;3-(trifluoromethoxy)benzaldehyde
CID 143923091
3-fluoro-5-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]benzaldehyde
CID 122475753
3-methyl-5-[4-(trifluoromethoxy)phenyl]benzaldehyde
CID 122475705
1-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethanol
CID 154304845
1-methoxy-3-(3-propan-2-ylphenyl)benzene
CID 23110868
formyl chloride;3-(trifluoromethoxy)benzaldehyde
CID 174520799
3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzaldehyde
CID 118811729

Frequently Asked Questions

What is the IUPAC name of 3-(3-propan-2-ylphenyl)-5-(trifluoromethoxy)benzaldehyde?
The IUPAC name of 3-(3-propan-2-ylphenyl)-5-(trifluoromethoxy)benzaldehyde (CID 175670422) is 3-(3-propan-2-ylphenyl)-5-(trifluoromethoxy)benzaldehyde.
What is the SMILES notation for 3-(3-propan-2-ylphenyl)-5-(trifluoromethoxy)benzaldehyde?
The canonical SMILES for 3-(3-propan-2-ylphenyl)-5-(trifluoromethoxy)benzaldehyde is CC(C)c1cccc(-c2cc(C=O)cc(OC(F)(F)F)c2)c1.
What is the InChIKey of 3-(3-propan-2-ylphenyl)-5-(trifluoromethoxy)benzaldehyde?
The InChIKey is RNFNDKWBMRIABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O2/c1-11(2)13-4-3-5-14(8-13)15-6-12(10-21)7-16(9-15)22-17(18,19)20/h3-11H,1-2H3.
What are the key properties of 3-(3-propan-2-ylphenyl)-5-(trifluoromethoxy)benzaldehyde?
3-(3-propan-2-ylphenyl)-5-(trifluoromethoxy)benzaldehyde has a molecular weight of 308.30 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propan-2-ylphenyl)-5-(trifluoromethoxy)benzaldehyde is sourced from PubChem (CID 175670422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).