3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid

C16H11F3O3 — CID 70242654

IUPAC3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C16H11F3O3/c17-16(18,19)22-14-8-6-13(7-9-14)12-4-1-11(2-5-12)3-10-15(20)21/h1-10H,(H,20,21)
InChIKeyRIZCNAJOAVCTED-UHFFFAOYSA-N
MW308.26 g/mol
LogP4.35
Rot. Bonds4

About 3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid

3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid (PubChem CID 70242654) has the molecular formula C16H11F3O3 and a molecular weight of 308.26 g/mol. Its IUPAC name is 3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
PubChem CID70242654
Molecular FormulaC16H11F3O3
Molecular Weight308.26 g/mol
Exact Mass308.07
IUPAC Name3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C16H11F3O3/c17-16(18,19)22-14-8-6-13(7-9-14)12-4-1-11(2-5-12)3-10-15(20)21/h1-10H,(H,20,21)
InChIKeyRIZCNAJOAVCTED-UHFFFAOYSA-N
XLogP4.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]prop-2-enoic acid
CID 169461062
3-[4-[[4-(4-methoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-yl]amino]phenyl]prop-2-enoic acid
CID 175218686
1,4-bis[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzene
CID 23625072
(E)-3-[5-fluoro-2-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 118822082
(E)-3-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 116629097
3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 91006163
(E)-3-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118834360
3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoic acid
CID 68584496
1-(2-phenylethenyl)-4-(trifluoromethoxy)benzene
CID 138115533
3-[4-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid
CID 91136893
(E)-3-methylidene-6-[4-(trifluoromethoxy)phenyl]hex-5-ene-2,4-dione
CID 90906545

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid (CID 70242654) is 3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is RIZCNAJOAVCTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O3/c17-16(18,19)22-14-8-6-13(7-9-14)12-4-1-11(2-5-12)3-10-15(20)21/h1-10H,(H,20,21).
What are the key properties of 3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 308.26 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 70242654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).