(E)-4-(2,5-difluorophenyl)but-3-enoic acid

C10H8F2O2 — CID 82282110

IUPAC(E)-4-(2,5-difluorophenyl)but-3-enoic acid
SMILESO=C(O)C/C=C/c1cc(F)ccc1F
InChIInChI=1S/C10H8F2O2/c11-8-4-5-9(12)7(6-8)2-1-3-10(13)14/h1-2,4-6H,3H2,(H,13,14)/b2-1+
InChIKeyLLRVTINYYAYHRB-OWOJBTEDSA-N
MW198.17 g/mol
LogP2.45
Rot. Bonds3

About (E)-4-(2,5-difluorophenyl)but-3-enoic acid

(E)-4-(2,5-difluorophenyl)but-3-enoic acid (PubChem CID 82282110) has the molecular formula C10H8F2O2 and a molecular weight of 198.17 g/mol. Its IUPAC name is (E)-4-(2,5-difluorophenyl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(2,5-difluorophenyl)but-3-enoic acid
PubChem CID82282110
Molecular FormulaC10H8F2O2
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name(E)-4-(2,5-difluorophenyl)but-3-enoic acid
SMILESO=C(O)C/C=C/c1cc(F)ccc1F
InChIInChI=1S/C10H8F2O2/c11-8-4-5-9(12)7(6-8)2-1-3-10(13)14/h1-2,4-6H,3H2,(H,13,14)/b2-1+
InChIKeyLLRVTINYYAYHRB-OWOJBTEDSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enoic acid
CID 170483931
4-(2,3,4-trifluorophenyl)but-3-enoic acid
CID 170483379
2-[(E)-but-1-enyl]-1,4-difluorobenzene
CID 58787158
3-(2,5-difluorophenyl)prop-2-en-1-amine
CID 76997167
4-(4-amino-2-fluorophenyl)but-3-enoic acid
CID 170483256
4-(2,4,6-trifluorophenyl)but-3-enoic acid
CID 170483376
2-(4-bromobut-1-enyl)-1,4-difluorobenzene
CID 79603526
4-(5-amino-2-fluorophenyl)but-3-enamide
CID 170797575
2-(3-carboxyprop-1-enyl)-6-fluorobenzoic acid
CID 170483799
4-(2-amino-5-chlorophenyl)but-3-enoic acid
CID 91346863
4-(3,4,5-trifluorophenyl)but-3-enoic acid
CID 170483384
2-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]ethanol
CID 141136392

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,5-difluorophenyl)but-3-enoic acid?
The IUPAC name of (E)-4-(2,5-difluorophenyl)but-3-enoic acid (CID 82282110) is (E)-4-(2,5-difluorophenyl)but-3-enoic acid.
What is the SMILES notation for (E)-4-(2,5-difluorophenyl)but-3-enoic acid?
The canonical SMILES for (E)-4-(2,5-difluorophenyl)but-3-enoic acid is O=C(O)C/C=C/c1cc(F)ccc1F.
What is the InChIKey of (E)-4-(2,5-difluorophenyl)but-3-enoic acid?
The InChIKey is LLRVTINYYAYHRB-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H8F2O2/c11-8-4-5-9(12)7(6-8)2-1-3-10(13)14/h1-2,4-6H,3H2,(H,13,14)/b2-1+.
What are the key properties of (E)-4-(2,5-difluorophenyl)but-3-enoic acid?
(E)-4-(2,5-difluorophenyl)but-3-enoic acid has a molecular weight of 198.17 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,5-difluorophenyl)but-3-enoic acid is sourced from PubChem (CID 82282110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).