(E)-3-[5-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid

C11H6F6O3 — CID 170999485

IUPAC(E)-3-[5-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(OC(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C11H6F6O3/c12-10(13,14)8-3-2-7(20-11(15,16)17)5-6(8)1-4-9(18)19/h1-5H,(H,18,19)/b4-1+
InChIKeyDTFXVYKAXKNFTA-DAFODLJHSA-N
MW300.15 g/mol
LogP3.70
Rot. Bonds3

About (E)-3-[5-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid

(E)-3-[5-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 170999485) has the molecular formula C11H6F6O3 and a molecular weight of 300.15 g/mol. Its IUPAC name is (E)-3-[5-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID170999485
Molecular FormulaC11H6F6O3
Molecular Weight300.15 g/mol
Exact Mass300.02
IUPAC Name(E)-3-[5-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(OC(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C11H6F6O3/c12-10(13,14)8-3-2-7(20-11(15,16)17)5-6(8)1-4-9(18)19/h1-5H,(H,18,19)/b4-1+
InChIKeyDTFXVYKAXKNFTA-DAFODLJHSA-N
XLogP3.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 53.70
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-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 167530765
(E)-3-[2-ethoxy-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170997964
3-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170837229
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
3-[5-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 75177398
(E)-3-[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118834360
(E)-3-[2-(3-chloropropyl)-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 118819656
3-[4-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid
CID 91136893
(E)-3-[5-fluoro-2-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 118822082
3-[4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 70242654
3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enamide
CID 169482579
(E)-3-[3-iodo-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170998292

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 170999485) is (E)-3-[5-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(OC(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of (E)-3-[5-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is DTFXVYKAXKNFTA-DAFODLJHSA-N. The full InChI is InChI=1S/C11H6F6O3/c12-10(13,14)8-3-2-7(20-11(15,16)17)5-6(8)1-4-9(18)19/h1-5H,(H,18,19)/b4-1+.
What are the key properties of (E)-3-[5-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[5-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 300.15 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 170999485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).