(E)-3-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid

C11H6F6O3 — CID 118845939

IUPAC(E)-3-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C(F)(F)F)c(C(F)(F)F)cc1O
InChIInChI=1S/C11H6F6O3/c12-10(13,14)6-3-5(1-2-9(19)20)8(18)4-7(6)11(15,16)17/h1-4,18H,(H,19,20)/b2-1+
InChIKeyYBDXLQACQSWKSK-OWOJBTEDSA-N
MW300.15 g/mol
LogP3.53
Rot. Bonds2

About (E)-3-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid

(E)-3-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 118845939) has the molecular formula C11H6F6O3 and a molecular weight of 300.15 g/mol. Its IUPAC name is (E)-3-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID118845939
Molecular FormulaC11H6F6O3
Molecular Weight300.15 g/mol
Exact Mass300.02
IUPAC Name(E)-3-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C(F)(F)F)c(C(F)(F)F)cc1O
InChIInChI=1S/C11H6F6O3/c12-10(13,14)6-3-5(1-2-9(19)20)8(18)4-7(6)11(15,16)17/h1-4,18H,(H,19,20)/b2-1+
InChIKeyYBDXLQACQSWKSK-OWOJBTEDSA-N
XLogP3.53
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 74015197
(E)-3-[2-bromo-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171000722
(E)-3-(4,5-dichloro-2-hydroxyphenyl)prop-2-enoic acid
CID 118829196
(E)-3-[2-hydroxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650042
(E)-3-[2-methyl-3,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 135743264
(E)-3-[5-methyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118815133
3-[2-methyl-5-(trifluoromethyl)-4-pyridinyl]prop-2-enoic acid
CID 123409306
(E)-3-[4-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 46313359
3-[5-(4-fluorophenyl)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 75177398
(E)-3-[5-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 170999485
(E)-3-[6-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 119000940
3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 169460692

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid (CID 118845939) is (E)-3-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(C(F)(F)F)c(C(F)(F)F)cc1O.
What is the InChIKey of (E)-3-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is YBDXLQACQSWKSK-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H6F6O3/c12-10(13,14)6-3-5(1-2-9(19)20)8(18)4-7(6)11(15,16)17/h1-4,18H,(H,19,20)/b2-1+.
What are the key properties of (E)-3-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 300.15 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 118845939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).