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

C11H7F5O3 — CID 170998841

IUPAC(E)-3-[2-(difluoromethyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(OC(F)(F)F)c1C(F)F
InChIInChI=1S/C11H7F5O3/c12-10(13)9-6(4-5-8(17)18)2-1-3-7(9)19-11(14,15)16/h1-5,10H,(H,17,18)/b5-4+
InChIKeyABVGYWMLILVMAJ-SNAWJCMRSA-N
MW282.16 g/mol
LogP3.62
Rot. Bonds4

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

(E)-3-[2-(difluoromethyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid (PubChem CID 170998841) has the molecular formula C11H7F5O3 and a molecular weight of 282.16 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
PubChem CID170998841
Molecular FormulaC11H7F5O3
Molecular Weight282.16 g/mol
Exact Mass282.03
IUPAC Name(E)-3-[2-(difluoromethyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(OC(F)(F)F)c1C(F)F
InChIInChI=1S/C11H7F5O3/c12-10(13)9-6(4-5-8(17)18)2-1-3-7(9)19-11(14,15)16/h1-5,10H,(H,17,18)/b5-4+
InChIKeyABVGYWMLILVMAJ-SNAWJCMRSA-N
XLogP3.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.16
LogP ≤ 53.62
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-[3-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 170999480
3-[5-chloro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367860
(E)-1-(3-hydroxyphenyl)-3-[2-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 35789245
(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
2-formyl-6-(trifluoromethoxy)benzoic acid
CID 86042749
2-(difluoromethyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 170998891
(E)-3-(2-pentan-3-yloxyphenyl)prop-2-enoic acid
CID 69342004
1-bromo-1-[2-(difluoromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134615708
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(difluoromethyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid (CID 170998841) is (E)-3-[2-(difluoromethyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(difluoromethyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(difluoromethyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(OC(F)(F)F)c1C(F)F.
What is the InChIKey of (E)-3-[2-(difluoromethyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid?
The InChIKey is ABVGYWMLILVMAJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H7F5O3/c12-10(13)9-6(4-5-8(17)18)2-1-3-7(9)19-11(14,15)16/h1-5,10H,(H,17,18)/b5-4+.
What are the key properties of (E)-3-[2-(difluoromethyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid?
(E)-3-[2-(difluoromethyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid has a molecular weight of 282.16 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethyl)-3-(trifluoromethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 170998841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).