(E)-3-[3-(difluoromethoxy)-5-fluoro-2-methylphenyl]prop-2-enoic acid

C11H9F3O3 — CID 171026328

IUPAC(E)-3-[3-(difluoromethoxy)-5-fluoro-2-methylphenyl]prop-2-enoic acid
SMILESCc1c(/C=C/C(=O)O)cc(F)cc1OC(F)F
InChIInChI=1S/C11H9F3O3/c1-6-7(2-3-10(15)16)4-8(12)5-9(6)17-11(13)14/h2-5,11H,1H3,(H,15,16)/b3-2+
InChIKeyTZYHSRMBBAOGEX-NSCUHMNNSA-N
MW246.18 g/mol
LogP2.83
Rot. Bonds4

About (E)-3-[3-(difluoromethoxy)-5-fluoro-2-methylphenyl]prop-2-enoic acid

(E)-3-[3-(difluoromethoxy)-5-fluoro-2-methylphenyl]prop-2-enoic acid (PubChem CID 171026328) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is (E)-3-[3-(difluoromethoxy)-5-fluoro-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(difluoromethoxy)-5-fluoro-2-methylphenyl]prop-2-enoic acid
PubChem CID171026328
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Name(E)-3-[3-(difluoromethoxy)-5-fluoro-2-methylphenyl]prop-2-enoic acid
SMILESCc1c(/C=C/C(=O)O)cc(F)cc1OC(F)F
InChIInChI=1S/C11H9F3O3/c1-6-7(2-3-10(15)16)4-8(12)5-9(6)17-11(13)14/h2-5,11H,1H3,(H,15,16)/b3-2+
InChIKeyTZYHSRMBBAOGEX-NSCUHMNNSA-N
XLogP2.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 52.83
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-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid
CID 103693996
(E)-3-[4-(difluoromethoxy)-3-fluoro-2-methylphenyl]prop-2-enoic acid
CID 171026276
(E)-3-[5-(difluoromethoxy)-4-fluoro-2-methylphenyl]prop-2-enoic acid
CID 171026225
(E)-3-[2-(difluoromethoxy)-5-formyl-4-methylphenyl]prop-2-enoic acid
CID 171026502
(E)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]prop-2-enoic acid
CID 171026222
(E)-3-[2,4-dichloro-5-(difluoromethoxy)phenyl]prop-2-enoic acid
CID 119002235
(E)-3-[3-(difluoromethoxy)-2,6-dimethylphenyl]prop-2-enoic acid
CID 171026138
(E)-3-[4-(difluoromethoxy)-2-methyl-5-nitrophenyl]prop-2-enoic acid
CID 171027758
(E)-3-[2-(difluoromethoxy)-5-methyl-4-nitrophenyl]prop-2-enoic acid
CID 171027878
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
(E)-3-[2-(difluoromethoxy)-4-(2-oxopropyl)phenyl]prop-2-enoic acid
CID 118820311
(E)-3-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]prop-2-enoic acid
CID 171026495

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(difluoromethoxy)-5-fluoro-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(difluoromethoxy)-5-fluoro-2-methylphenyl]prop-2-enoic acid (CID 171026328) is (E)-3-[3-(difluoromethoxy)-5-fluoro-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(difluoromethoxy)-5-fluoro-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(difluoromethoxy)-5-fluoro-2-methylphenyl]prop-2-enoic acid is Cc1c(/C=C/C(=O)O)cc(F)cc1OC(F)F.
What is the InChIKey of (E)-3-[3-(difluoromethoxy)-5-fluoro-2-methylphenyl]prop-2-enoic acid?
The InChIKey is TZYHSRMBBAOGEX-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H9F3O3/c1-6-7(2-3-10(15)16)4-8(12)5-9(6)17-11(13)14/h2-5,11H,1H3,(H,15,16)/b3-2+.
What are the key properties of (E)-3-[3-(difluoromethoxy)-5-fluoro-2-methylphenyl]prop-2-enoic acid?
(E)-3-[3-(difluoromethoxy)-5-fluoro-2-methylphenyl]prop-2-enoic acid has a molecular weight of 246.18 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(difluoromethoxy)-5-fluoro-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 171026328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).