3-[(E)-3-[2,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]benzaldehyde

C18H12F6O2 — CID 122475572

IUPAC3-[(E)-3-[2,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]benzaldehyde
SMILESO=Cc1cccc(OC/C=C/c2cc(C(F)(F)F)ccc2C(F)(F)F)c1
InChIInChI=1S/C18H12F6O2/c19-17(20,21)14-6-7-16(18(22,23)24)13(10-14)4-2-8-26-15-5-1-3-12(9-15)11-25/h1-7,9-11H,8H2/b4-2+
InChIKeyCUKSXWYTPOCRRK-DUXPYHPUSA-N
MW374.28 g/mol
LogP5.63
Rot. Bonds5

About 3-[(E)-3-[2,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]benzaldehyde

3-[(E)-3-[2,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]benzaldehyde (PubChem CID 122475572) has the molecular formula C18H12F6O2 and a molecular weight of 374.28 g/mol. Its IUPAC name is 3-[(E)-3-[2,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]benzaldehyde.

Molecular Properties

Compound Name3-[(E)-3-[2,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]benzaldehyde
PubChem CID122475572
Molecular FormulaC18H12F6O2
Molecular Weight374.28 g/mol
Exact Mass374.07
IUPAC Name3-[(E)-3-[2,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]benzaldehyde
SMILESO=Cc1cccc(OC/C=C/c2cc(C(F)(F)F)ccc2C(F)(F)F)c1
InChIInChI=1S/C18H12F6O2/c19-17(20,21)14-6-7-16(18(22,23)24)13(10-14)4-2-8-26-15-5-1-3-12(9-15)11-25/h1-7,9-11H,8H2/b4-2+
InChIKeyCUKSXWYTPOCRRK-DUXPYHPUSA-N
XLogP5.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.28
LogP ≤ 55.63
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-(3-phenylprop-2-enoxy)benzaldehyde
CID 53409573
3-[3-(trifluoromethyl)phenoxy]benzaldehyde
CID 522711
3-[[2-(trifluoromethyl)phenyl]methoxy]benzaldehyde
CID 141490494
3-[(E)-4-bromobut-2-enoxy]benzaldehyde
CID 91871997
3-[3-[3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
CID 68669942
3-(fluoromethoxy)benzaldehyde
CID 22718686
3-(3,3,3-trifluoropropoxy)benzaldehyde
CID 21071509
methanamine;3-(2-oxoethoxy)benzaldehyde
CID 169139038
3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]benzaldehyde
CID 122476067
1-[(E)-3-phenylprop-2-enoxy]-3-(trifluoromethoxy)benzene
CID 135029746
(3-formylphenyl) 3-(trifluoromethyl)benzenesulfonate
CID 31481311
4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]benzaldehyde
CID 842707

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[2,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]benzaldehyde?
The IUPAC name of 3-[(E)-3-[2,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]benzaldehyde (CID 122475572) is 3-[(E)-3-[2,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]benzaldehyde.
What is the SMILES notation for 3-[(E)-3-[2,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]benzaldehyde?
The canonical SMILES for 3-[(E)-3-[2,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]benzaldehyde is O=Cc1cccc(OC/C=C/c2cc(C(F)(F)F)ccc2C(F)(F)F)c1.
What is the InChIKey of 3-[(E)-3-[2,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]benzaldehyde?
The InChIKey is CUKSXWYTPOCRRK-DUXPYHPUSA-N. The full InChI is InChI=1S/C18H12F6O2/c19-17(20,21)14-6-7-16(18(22,23)24)13(10-14)4-2-8-26-15-5-1-3-12(9-15)11-25/h1-7,9-11H,8H2/b4-2+.
What are the key properties of 3-[(E)-3-[2,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]benzaldehyde?
3-[(E)-3-[2,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]benzaldehyde has a molecular weight of 374.28 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[2,5-bis(trifluoromethyl)phenyl]prop-2-enoxy]benzaldehyde is sourced from PubChem (CID 122475572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).