4-(4-chlorobut-1-enyl)-2,3,5,6-tetrafluorobenzoic acid

C11H7ClF4O2 — CID 170500045

IUPAC4-(4-chlorobut-1-enyl)-2,3,5,6-tetrafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(C=CCCCl)c(F)c1F
InChIInChI=1S/C11H7ClF4O2/c12-4-2-1-3-5-7(13)9(15)6(11(17)18)10(16)8(5)14/h1,3H,2,4H2,(H,17,18)
InChIKeyPBFAIHDIWOPBNW-UHFFFAOYSA-N
MW282.62 g/mol
LogP3.58
Rot. Bonds4

About 4-(4-chlorobut-1-enyl)-2,3,5,6-tetrafluorobenzoic acid

4-(4-chlorobut-1-enyl)-2,3,5,6-tetrafluorobenzoic acid (PubChem CID 170500045) has the molecular formula C11H7ClF4O2 and a molecular weight of 282.62 g/mol. Its IUPAC name is 4-(4-chlorobut-1-enyl)-2,3,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Name4-(4-chlorobut-1-enyl)-2,3,5,6-tetrafluorobenzoic acid
PubChem CID170500045
Molecular FormulaC11H7ClF4O2
Molecular Weight282.62 g/mol
Exact Mass282.01
IUPAC Name4-(4-chlorobut-1-enyl)-2,3,5,6-tetrafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(C=CCCCl)c(F)c1F
InChIInChI=1S/C11H7ClF4O2/c12-4-2-1-3-5-7(13)9(15)6(11(17)18)10(16)8(5)14/h1,3H,2,4H2,(H,17,18)
InChIKeyPBFAIHDIWOPBNW-UHFFFAOYSA-N
XLogP3.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.62
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-acetamidoprop-1-enyl)-2,3,5,6-tetrafluorobenzoic acid
CID 169466374
2,3,4,5,6-pentafluoro(13C)benzoic acid
CID 171380486
2-(4-chlorobut-1-enyl)-4-fluorobenzoic acid
CID 170499388
alumane;2,3,4,5,6-pentafluorobenzoic acid
CID 175014450
ethane;2,3,5,6-tetrafluoroterephthalic acid
CID 142538632
cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid)
CID 135046490
2,3,4,5-tetrafluoro-6-formylbenzoic acid
CID 89331543
2-amino-5-(4-chlorobut-1-enyl)-4-fluorobenzoic acid
CID 170499764
magnesium;2,3,4,5,6-pentafluorobenzoic acid;chloride
CID 173268158
2-chloro-3,5,6-trifluoroterephthalic acid
CID 87123234
1,3,4,5,6,8-hexafluoronaphthalene-2,7-dicarboxylic acid
CID 139985877
5-(4-chlorobut-1-enyl)naphthalene-1-carboxylic acid
CID 170500066

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobut-1-enyl)-2,3,5,6-tetrafluorobenzoic acid?
The IUPAC name of 4-(4-chlorobut-1-enyl)-2,3,5,6-tetrafluorobenzoic acid (CID 170500045) is 4-(4-chlorobut-1-enyl)-2,3,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for 4-(4-chlorobut-1-enyl)-2,3,5,6-tetrafluorobenzoic acid?
The canonical SMILES for 4-(4-chlorobut-1-enyl)-2,3,5,6-tetrafluorobenzoic acid is O=C(O)c1c(F)c(F)c(C=CCCCl)c(F)c1F.
What is the InChIKey of 4-(4-chlorobut-1-enyl)-2,3,5,6-tetrafluorobenzoic acid?
The InChIKey is PBFAIHDIWOPBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF4O2/c12-4-2-1-3-5-7(13)9(15)6(11(17)18)10(16)8(5)14/h1,3H,2,4H2,(H,17,18).
What are the key properties of 4-(4-chlorobut-1-enyl)-2,3,5,6-tetrafluorobenzoic acid?
4-(4-chlorobut-1-enyl)-2,3,5,6-tetrafluorobenzoic acid has a molecular weight of 282.62 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobut-1-enyl)-2,3,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 170500045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).