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

C11H6F6O3 — CID 170999480

IUPAC(E)-3-[3-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(OC(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C11H6F6O3/c12-10(13,14)9-6(4-5-8(18)19)2-1-3-7(9)20-11(15,16)17/h1-5H,(H,18,19)/b5-4+
InChIKeyAKOORBKKDLFBKF-SNAWJCMRSA-N
MW300.15 g/mol
LogP3.70
Rot. Bonds3

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

(E)-3-[3-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 170999480) has the molecular formula C11H6F6O3 and a molecular weight of 300.15 g/mol. Its IUPAC name is (E)-3-[3-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID170999480
Molecular FormulaC11H6F6O3
Molecular Weight300.15 g/mol
Exact Mass300.02
IUPAC Name(E)-3-[3-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(OC(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C11H6F6O3/c12-10(13,14)9-6(4-5-8(18)19)2-1-3-7(9)20-11(15,16)17/h1-5H,(H,18,19)/b5-4+
InChIKeyAKOORBKKDLFBKF-SNAWJCMRSA-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-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134650054
(E)-3-[2-(difluoromethyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170998841
3-[5-chloro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367860
(E)-3-[3-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 16768784
(E)-3-[3-amino-2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134624085
(E)-3-[2-iodo-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650049
(E)-3-[5-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 170999485
(E)-1-(3-hydroxyphenyl)-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 35789245
(E)-3-[3-fluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 134620145
(E)-3-[5-amino-4-bromo-2-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134629272
(E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 167530765
1-chloro-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 170999624

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 170999480) is (E)-3-[3-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(OC(F)(F)F)c1C(F)(F)F.
What is the InChIKey of (E)-3-[3-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is AKOORBKKDLFBKF-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H6F6O3/c12-10(13,14)9-6(4-5-8(18)19)2-1-3-7(9)20-11(15,16)17/h1-5H,(H,18,19)/b5-4+.
What are the key properties of (E)-3-[3-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-3-[3-(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-[3-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 170999480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).