(E)-3-(4-chloro-2,6-difluorophenyl)-2-methylprop-2-enoic acid

C10H7ClF2O2 — CID 170873440

IUPAC(E)-3-(4-chloro-2,6-difluorophenyl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(F)cc(Cl)cc1F)C(=O)O
InChIInChI=1S/C10H7ClF2O2/c1-5(10(14)15)2-7-8(12)3-6(11)4-9(7)13/h2-4H,1H3,(H,14,15)/b5-2+
InChIKeyREYFAPZMMBUCLI-GORDUTHDSA-N
MW232.61 g/mol
LogP3.11
Rot. Bonds2

About (E)-3-(4-chloro-2,6-difluorophenyl)-2-methylprop-2-enoic acid

(E)-3-(4-chloro-2,6-difluorophenyl)-2-methylprop-2-enoic acid (PubChem CID 170873440) has the molecular formula C10H7ClF2O2 and a molecular weight of 232.61 g/mol. Its IUPAC name is (E)-3-(4-chloro-2,6-difluorophenyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-chloro-2,6-difluorophenyl)-2-methylprop-2-enoic acid
PubChem CID170873440
Molecular FormulaC10H7ClF2O2
Molecular Weight232.61 g/mol
Exact Mass232.01
IUPAC Name(E)-3-(4-chloro-2,6-difluorophenyl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(F)cc(Cl)cc1F)C(=O)O
InChIInChI=1S/C10H7ClF2O2/c1-5(10(14)15)2-7-8(12)3-6(11)4-9(7)13/h2-4H,1H3,(H,14,15)/b5-2+
InChIKeyREYFAPZMMBUCLI-GORDUTHDSA-N
XLogP3.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.61
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane
CID 156638476
(E)-3-(2-fluoro-6-methoxyphenyl)-2-methylprop-2-enoic acid
CID 131474129
guanidine;2-methyl-3-(2,3,6-trifluorophenyl)prop-2-enoic acid;hydrochloride
CID 70009064
(E)-3-(2-chloro-5-fluorophenyl)-2-methylprop-2-enoic acid
CID 170873493
(E)-3-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-methylprop-2-enoic acid
CID 170873526
(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enoic acid
CID 22292345
3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enoic acid
CID 123625955
(E)-3-(3-fluoro-4-methylphenyl)-2-methylprop-2-enoic acid
CID 55255383
methyl 3-(4-chloro-2,6-difluorophenyl)prop-2-enoate
CID 169479857
(E)-3-[4,5-difluoro-2-(trifluoromethyl)phenyl]-2-methylprop-2-enoic acid
CID 170873401
(E)-4-(3-chloro-4-fluorophenyl)-3-methylbut-3-en-2-one
CID 103090853
(E)-3-(2-chloro-1-ethyl-7-fluoroindol-3-yl)-2-methylprop-2-enoic acid
CID 82269262

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-2,6-difluorophenyl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(4-chloro-2,6-difluorophenyl)-2-methylprop-2-enoic acid (CID 170873440) is (E)-3-(4-chloro-2,6-difluorophenyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-chloro-2,6-difluorophenyl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(4-chloro-2,6-difluorophenyl)-2-methylprop-2-enoic acid is C/C(=C\c1c(F)cc(Cl)cc1F)C(=O)O.
What is the InChIKey of (E)-3-(4-chloro-2,6-difluorophenyl)-2-methylprop-2-enoic acid?
The InChIKey is REYFAPZMMBUCLI-GORDUTHDSA-N. The full InChI is InChI=1S/C10H7ClF2O2/c1-5(10(14)15)2-7-8(12)3-6(11)4-9(7)13/h2-4H,1H3,(H,14,15)/b5-2+.
What are the key properties of (E)-3-(4-chloro-2,6-difluorophenyl)-2-methylprop-2-enoic acid?
(E)-3-(4-chloro-2,6-difluorophenyl)-2-methylprop-2-enoic acid has a molecular weight of 232.61 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-2,6-difluorophenyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 170873440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).