1-(4-iodophenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

C16H10F3IO2 — CID 71834051

IUPAC1-(4-iodophenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(OC(F)(F)F)cc1)c1ccc(I)cc1
InChIInChI=1S/C16H10F3IO2/c17-16(18,19)22-14-8-1-11(2-9-14)3-10-15(21)12-4-6-13(20)7-5-12/h1-10H
InChIKeyCVHXWCSXUJZPML-UHFFFAOYSA-N
MW418.15 g/mol
LogP5.09
Rot. Bonds4

About 1-(4-iodophenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

1-(4-iodophenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 71834051) has the molecular formula C16H10F3IO2 and a molecular weight of 418.15 g/mol. Its IUPAC name is 1-(4-iodophenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-iodophenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID71834051
Molecular FormulaC16H10F3IO2
Molecular Weight418.15 g/mol
Exact Mass417.97
IUPAC Name1-(4-iodophenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(OC(F)(F)F)cc1)c1ccc(I)cc1
InChIInChI=1S/C16H10F3IO2/c17-16(18,19)22-14-8-1-11(2-9-14)3-10-15(21)12-4-6-13(20)7-5-12/h1-10H
InChIKeyCVHXWCSXUJZPML-UHFFFAOYSA-N
XLogP5.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.15
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
(E)-1-(4-chlorophenyl)-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-en-1-one
CID 88645389
methyl 4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzoate
CID 66707351
3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 70242654
1,4-bis[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzene
CID 23625072
4-chloro-N'-[3-[4-(trifluoromethoxy)phenyl]prop-2-enoyl]benzohydrazide
CID 2741847
(E)-3-phenyl-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 146008205
(4-iodophenyl) 4-[(E)-3-oxo-3-phenylprop-1-enyl]benzenesulfonate
CID 175599093
(E)-3-[4-[(E)-3-oxo-3-(4-phenoxyphenyl)prop-1-enyl]phenyl]-1-(4-phenoxyphenyl)prop-2-en-1-one
CID 171358471
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
(E)-3-(3-hydroxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one
CID 9448445
(E)-3-methylidene-6-[4-(trifluoromethoxy)phenyl]hex-5-ene-2,4-dione
CID 90906545

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(4-iodophenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (CID 71834051) is 1-(4-iodophenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-iodophenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-iodophenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is O=C(C=Cc1ccc(OC(F)(F)F)cc1)c1ccc(I)cc1.
What is the InChIKey of 1-(4-iodophenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is CVHXWCSXUJZPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3IO2/c17-16(18,19)22-14-8-1-11(2-9-14)3-10-15(21)12-4-6-13(20)7-5-12/h1-10H.
What are the key properties of 1-(4-iodophenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
1-(4-iodophenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 418.15 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 71834051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).