3-[3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propanal

C17H12F6O2 — CID 87670212

IUPAC3-[3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propanal
SMILESO=CCC(c1ccc(C(F)(F)F)cc1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H12F6O2/c18-16(19,20)13-6-4-11(5-7-13)15(8-9-24)12-2-1-3-14(10-12)25-17(21,22)23/h1-7,9-10,15H,8H2
InChIKeyIJPQJRAXNLPXSL-UHFFFAOYSA-N
MW362.27 g/mol
LogP5.32
Rot. Bonds5

About 3-[3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propanal

3-[3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propanal (PubChem CID 87670212) has the molecular formula C17H12F6O2 and a molecular weight of 362.27 g/mol. Its IUPAC name is 3-[3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propanal.

Molecular Properties

Compound Name3-[3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propanal
PubChem CID87670212
Molecular FormulaC17H12F6O2
Molecular Weight362.27 g/mol
Exact Mass362.07
IUPAC Name3-[3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propanal
SMILESO=CCC(c1ccc(C(F)(F)F)cc1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H12F6O2/c18-16(19,20)13-6-4-11(5-7-13)15(8-9-24)12-2-1-3-14(10-12)25-17(21,22)23/h1-7,9-10,15H,8H2
InChIKeyIJPQJRAXNLPXSL-UHFFFAOYSA-N
XLogP5.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.27
LogP ≤ 55.32
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-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanal
CID 107105425
4-(methylamino)-3-[3-(trifluoromethoxy)phenyl]butanal
CID 170080547
(2R)-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 96874577
(3R)-3-fluoro-3-[4-(trifluoromethyl)phenyl]propanal
CID 168907438
(2R)-2-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 175718270
3-amino-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 53441902
3,4-dihydroxy-4-[3-(trifluoromethoxy)phenyl]butanoic acid
CID 171878263
3-(3-chlorophenyl)-3-phenylpropanal
CID 19076021
(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 171249830
2-[cyclopropyl(formyl)amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 107104778
2-(1-hydroxycyclohexyl)-2-[3-(trifluoromethoxy)phenyl]acetaldehyde
CID 143482723
[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl] carbamate
CID 175211548

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propanal?
The IUPAC name of 3-[3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propanal (CID 87670212) is 3-[3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propanal.
What is the SMILES notation for 3-[3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propanal?
The canonical SMILES for 3-[3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propanal is O=CCC(c1ccc(C(F)(F)F)cc1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-[3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propanal?
The InChIKey is IJPQJRAXNLPXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6O2/c18-16(19,20)13-6-4-11(5-7-13)15(8-9-24)12-2-1-3-14(10-12)25-17(21,22)23/h1-7,9-10,15H,8H2.
What are the key properties of 3-[3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propanal?
3-[3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propanal has a molecular weight of 362.27 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propanal is sourced from PubChem (CID 87670212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).