(E)-4-[4-(trifluoromethoxy)phenyl]but-3-enal

C11H9F3O2 — CID 87333465

IUPAC(E)-4-[4-(trifluoromethoxy)phenyl]but-3-enal
SMILESO=CC/C=C/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H9F3O2/c12-11(13,14)16-10-6-4-9(5-7-10)3-1-2-8-15/h1,3-8H,2H2/b3-1+
InChIKeyMNEGHXJIKJCAKP-HNQUOIGGSA-N
MW230.18 g/mol
LogP3.19
Rot. Bonds4

About (E)-4-[4-(trifluoromethoxy)phenyl]but-3-enal

(E)-4-[4-(trifluoromethoxy)phenyl]but-3-enal (PubChem CID 87333465) has the molecular formula C11H9F3O2 and a molecular weight of 230.18 g/mol. Its IUPAC name is (E)-4-[4-(trifluoromethoxy)phenyl]but-3-enal.

Molecular Properties

Compound Name(E)-4-[4-(trifluoromethoxy)phenyl]but-3-enal
PubChem CID87333465
Molecular FormulaC11H9F3O2
Molecular Weight230.18 g/mol
Exact Mass230.06
IUPAC Name(E)-4-[4-(trifluoromethoxy)phenyl]but-3-enal
SMILESO=CC/C=C/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H9F3O2/c12-11(13,14)16-10-6-4-9(5-7-10)3-1-2-8-15/h1,3-8H,2H2/b3-1+
InChIKeyMNEGHXJIKJCAKP-HNQUOIGGSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.18
LogP ≤ 53.19
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

4-[4-(trifluoromethoxy)phenyl]but-3-enal
CID 90952053
1,4-bis[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzene
CID 23625072
(Z)-3-[4-(trifluoromethoxy)phenyl]prop-2-enal
CID 122129912
1-(2-phenylethenyl)-4-(trifluoromethoxy)benzene
CID 138115533
1-[(Z)-prop-1-enyl]-4-(trifluoromethoxy)benzene
CID 153000469
4-[2-[4-(trifluoromethoxy)phenyl]ethenyl]aniline
CID 72575162
4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]aniline
CID 59838870
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
N-methylethanamine;4-(trifluoromethoxy)benzaldehyde
CID 171100197
methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
CID 66707351
3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 70242654
2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enal
CID 79330887

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(trifluoromethoxy)phenyl]but-3-enal?
The IUPAC name of (E)-4-[4-(trifluoromethoxy)phenyl]but-3-enal (CID 87333465) is (E)-4-[4-(trifluoromethoxy)phenyl]but-3-enal.
What is the SMILES notation for (E)-4-[4-(trifluoromethoxy)phenyl]but-3-enal?
The canonical SMILES for (E)-4-[4-(trifluoromethoxy)phenyl]but-3-enal is O=CC/C=C/c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (E)-4-[4-(trifluoromethoxy)phenyl]but-3-enal?
The InChIKey is MNEGHXJIKJCAKP-HNQUOIGGSA-N. The full InChI is InChI=1S/C11H9F3O2/c12-11(13,14)16-10-6-4-9(5-7-10)3-1-2-8-15/h1,3-8H,2H2/b3-1+.
What are the key properties of (E)-4-[4-(trifluoromethoxy)phenyl]but-3-enal?
(E)-4-[4-(trifluoromethoxy)phenyl]but-3-enal has a molecular weight of 230.18 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(trifluoromethoxy)phenyl]but-3-enal is sourced from PubChem (CID 87333465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).