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

C13H14F2O2 — CID 116992184

IUPAC(E)-3-[4-(1,1-difluorobutyl)phenyl]prop-2-enoic acid
SMILESCCCC(F)(F)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C13H14F2O2/c1-2-9-13(14,15)11-6-3-10(4-7-11)5-8-12(16)17/h3-8H,2,9H2,1H3,(H,16,17)/b8-5+
InChIKeyLLEDHMRNUXWXCP-VMPITWQZSA-N
MW240.25 g/mol
LogP3.68
Rot. Bonds5

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

(E)-3-[4-(1,1-difluorobutyl)phenyl]prop-2-enoic acid (PubChem CID 116992184) has the molecular formula C13H14F2O2 and a molecular weight of 240.25 g/mol. Its IUPAC name is (E)-3-[4-(1,1-difluorobutyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(1,1-difluorobutyl)phenyl]prop-2-enoic acid
PubChem CID116992184
Molecular FormulaC13H14F2O2
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name(E)-3-[4-(1,1-difluorobutyl)phenyl]prop-2-enoic acid
SMILESCCCC(F)(F)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C13H14F2O2/c1-2-9-13(14,15)11-6-3-10(4-7-11)5-8-12(16)17/h3-8H,2,9H2,1H3,(H,16,17)/b8-5+
InChIKeyLLEDHMRNUXWXCP-VMPITWQZSA-N
XLogP3.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 53.68
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-(1,1-difluoroethyl)phenyl]prop-2-enoic acid
CID 116991834
(E)-3-[4-(1,1-difluoro-2-methylpropyl)phenyl]prop-2-enoic acid
CID 116992074
2-[4-(1,1-difluorobutyl)phenyl]acetic acid
CID 116992158
3-[4-(2-ethoxypropan-2-yl)phenyl]prop-2-enoic acid
CID 175600586
(E)-3-[4-[(4-butoxyphenyl)-difluoromethoxy]phenyl]prop-2-enoic acid
CID 89401045
ethanol;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 159734710
(E)-3-[4-(2,3-dimethylbutan-2-yl)phenyl]prop-2-enoic acid
CID 70367764
ethanol;3-phenylprop-2-enoic acid
CID 158830805
(E)-3-(4-propanoylphenyl)prop-2-enoic acid
CID 18348058
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
(E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid
CID 22113252
(E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 58111807

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1,1-difluorobutyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(1,1-difluorobutyl)phenyl]prop-2-enoic acid (CID 116992184) is (E)-3-[4-(1,1-difluorobutyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(1,1-difluorobutyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(1,1-difluorobutyl)phenyl]prop-2-enoic acid is CCCC(F)(F)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-(1,1-difluorobutyl)phenyl]prop-2-enoic acid?
The InChIKey is LLEDHMRNUXWXCP-VMPITWQZSA-N. The full InChI is InChI=1S/C13H14F2O2/c1-2-9-13(14,15)11-6-3-10(4-7-11)5-8-12(16)17/h3-8H,2,9H2,1H3,(H,16,17)/b8-5+.
What are the key properties of (E)-3-[4-(1,1-difluorobutyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(1,1-difluorobutyl)phenyl]prop-2-enoic acid has a molecular weight of 240.25 g/mol, XLogP of 3.68, 5 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-difluorobutyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 116992184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).