(E)-3-[4-(1,1-difluoro-2-methylpropyl)phenyl]prop-2-enoic acid

C13H14F2O2 — CID 116992074

IUPAC(E)-3-[4-(1,1-difluoro-2-methylpropyl)phenyl]prop-2-enoic acid
SMILESCC(C)C(F)(F)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C13H14F2O2/c1-9(2)13(14,15)11-6-3-10(4-7-11)5-8-12(16)17/h3-9H,1-2H3,(H,16,17)/b8-5+
InChIKeyAEIWJOOUHWOJOG-VMPITWQZSA-N
MW240.25 g/mol
LogP3.53
Rot. Bonds4

About (E)-3-[4-(1,1-difluoro-2-methylpropyl)phenyl]prop-2-enoic acid

(E)-3-[4-(1,1-difluoro-2-methylpropyl)phenyl]prop-2-enoic acid (PubChem CID 116992074) has the molecular formula C13H14F2O2 and a molecular weight of 240.25 g/mol. Its IUPAC name is (E)-3-[4-(1,1-difluoro-2-methylpropyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(1,1-difluoro-2-methylpropyl)phenyl]prop-2-enoic acid
PubChem CID116992074
Molecular FormulaC13H14F2O2
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name(E)-3-[4-(1,1-difluoro-2-methylpropyl)phenyl]prop-2-enoic acid
SMILESCC(C)C(F)(F)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C13H14F2O2/c1-9(2)13(14,15)11-6-3-10(4-7-11)5-8-12(16)17/h3-9H,1-2H3,(H,16,17)/b8-5+
InChIKeyAEIWJOOUHWOJOG-VMPITWQZSA-N
XLogP3.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 53.53
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-(2,3-dimethylbutan-2-yl)phenyl]prop-2-enoic acid
CID 70367764
(E)-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enoic acid
CID 116991834
(E)-3-[4-(1,1-difluorobutyl)phenyl]prop-2-enoic acid
CID 116992184
3-[4-(2-methylpropanoyl)phenyl]prop-2-enoic acid
CID 169460788
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
(E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 58866210
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
3-(4-tert-butylphenyl)propanoic acid;3-(4-tert-butylphenyl)prop-2-enoic acid
CID 159639456
3-methyl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 173277317
[4-[(E)-2-carboxyethenyl]phenyl]azanium chloride
CID 43835040
iron;2-methanidylpropane;(E)-3-phenylprop-2-enoic acid
CID 87966578
3-[4-(2-ethoxypropan-2-yl)phenyl]prop-2-enoic acid
CID 175600586

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1,1-difluoro-2-methylpropyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(1,1-difluoro-2-methylpropyl)phenyl]prop-2-enoic acid (CID 116992074) is (E)-3-[4-(1,1-difluoro-2-methylpropyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(1,1-difluoro-2-methylpropyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(1,1-difluoro-2-methylpropyl)phenyl]prop-2-enoic acid is CC(C)C(F)(F)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(1,1-difluoro-2-methylpropyl)phenyl]prop-2-enoic acid?
The InChIKey is AEIWJOOUHWOJOG-VMPITWQZSA-N. The full InChI is InChI=1S/C13H14F2O2/c1-9(2)13(14,15)11-6-3-10(4-7-11)5-8-12(16)17/h3-9H,1-2H3,(H,16,17)/b8-5+.
What are the key properties of (E)-3-[4-(1,1-difluoro-2-methylpropyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(1,1-difluoro-2-methylpropyl)phenyl]prop-2-enoic acid has a molecular weight of 240.25 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1,1-difluoro-2-methylpropyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 116992074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).