(E)-3-[6-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid

C11H6F6O3 — CID 119000940

IUPAC(E)-3-[6-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(O)ccc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C11H6F6O3/c12-10(13,14)6-2-3-7(18)5(1-4-8(19)20)9(6)11(15,16)17/h1-4,18H,(H,19,20)/b4-1+
InChIKeyQUISGGLTHCPVKM-DAFODLJHSA-N
MW300.15 g/mol
LogP3.53
Rot. Bonds2

About (E)-3-[6-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid

(E)-3-[6-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 119000940) has the molecular formula C11H6F6O3 and a molecular weight of 300.15 g/mol. Its IUPAC name is (E)-3-[6-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID119000940
Molecular FormulaC11H6F6O3
Molecular Weight300.15 g/mol
Exact Mass300.02
IUPAC Name(E)-3-[6-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1c(O)ccc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C11H6F6O3/c12-10(13,14)6-2-3-7(18)5(1-4-8(19)20)9(6)11(15,16)17/h1-4,18H,(H,19,20)/b4-1+
InChIKeyQUISGGLTHCPVKM-DAFODLJHSA-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

(E)-3-[2-hydroxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650042
3-(2,3,6-trihydroxyphenyl)prop-2-enoic acid
CID 91065425
(E)-3-[4-iodo-2,6-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 119003651
(E)-3-[2-hydroxy-4,5-bis(trifluoromethyl)phenyl]prop-2-enoic acid
CID 118845939
(E)-3-[2-iodo-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650038
(E)-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 134621672
3-[2-bromo-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 131869163
(E)-3-(2-bromo-3-fluoro-6-hydroxyphenyl)prop-2-enoic acid
CID 119002742
3-[2-methoxy-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 131869157
3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid
CID 54408784
(E)-3-[3,6-bis(trifluoromethyl)-2-pyridinyl]prop-2-enoic acid
CID 133095214
3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 169460692

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid (CID 119000940) is (E)-3-[6-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1c(O)ccc(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of (E)-3-[6-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is QUISGGLTHCPVKM-DAFODLJHSA-N. The full InChI is InChI=1S/C11H6F6O3/c12-10(13,14)6-2-3-7(18)5(1-4-8(19)20)9(6)11(15,16)17/h1-4,18H,(H,19,20)/b4-1+.
What are the key properties of (E)-3-[6-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[6-hydroxy-2,3-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-[6-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 119000940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).