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

C11H6F4O4 — CID 117445646

IUPAC4-(1-carboxycyclopropyl)-2,3,5,6-tetrafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(C2(C(=O)O)CC2)c(F)c1F
InChIInChI=1S/C11H6F4O4/c12-5-3(9(16)17)6(13)8(15)4(7(5)14)11(1-2-11)10(18)19/h1-2H2,(H,16,17)(H,18,19)
InChIKeyQFOXZCQZGPPLNK-UHFFFAOYSA-N
MW278.16 g/mol
LogP2.06
Rot. Bonds3

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

4-(1-carboxycyclopropyl)-2,3,5,6-tetrafluorobenzoic acid (PubChem CID 117445646) has the molecular formula C11H6F4O4 and a molecular weight of 278.16 g/mol. Its IUPAC name is 4-(1-carboxycyclopropyl)-2,3,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Name4-(1-carboxycyclopropyl)-2,3,5,6-tetrafluorobenzoic acid
PubChem CID117445646
Molecular FormulaC11H6F4O4
Molecular Weight278.16 g/mol
Exact Mass278.02
IUPAC Name4-(1-carboxycyclopropyl)-2,3,5,6-tetrafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(C2(C(=O)O)CC2)c(F)c1F
InChIInChI=1S/C11H6F4O4/c12-5-3(9(16)17)6(13)8(15)4(7(5)14)11(1-2-11)10(18)19/h1-2H2,(H,16,17)(H,18,19)
InChIKeyQFOXZCQZGPPLNK-UHFFFAOYSA-N
XLogP2.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclopropane-1-carboxylic acid
CID 117112363
1-(4-bromo-2,3,5,6-tetrafluorophenyl)cyclobutane-1-carboxylic acid
CID 117114345
1-(4-chloro-2,3,5,6-tetrafluorophenyl)cyclopentane-1-carboxylic acid
CID 117114219
1-(3-bromo-2,6-difluoro-5-methylphenyl)cyclopropane-1-carboxylic acid
CID 117469962
cadmium;bis(2,3,4,5,6-pentafluorobenzoic acid)
CID 135046490
ethane;2,3,5,6-tetrafluoroterephthalic acid
CID 142538632
alumane;2,3,4,5,6-pentafluorobenzoic acid
CID 175014450
1-(2,6-difluoro-3,5-dihydroxyphenyl)cyclobutane-1-carboxylic acid
CID 117361873
1-(2,4,6-trifluorophenyl)cyclopropane-1-carboxylic acid
CID 83412613
magnesium;2,3,4,5,6-pentafluorobenzoic acid;chloride
CID 173268158
4-(1-carboxycyclopentyl)-2,3,6-trifluorobenzoic acid
CID 117465474
1-(2,6-difluoro-3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid
CID 117352864

Frequently Asked Questions

What is the IUPAC name of 4-(1-carboxycyclopropyl)-2,3,5,6-tetrafluorobenzoic acid?
The IUPAC name of 4-(1-carboxycyclopropyl)-2,3,5,6-tetrafluorobenzoic acid (CID 117445646) is 4-(1-carboxycyclopropyl)-2,3,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for 4-(1-carboxycyclopropyl)-2,3,5,6-tetrafluorobenzoic acid?
The canonical SMILES for 4-(1-carboxycyclopropyl)-2,3,5,6-tetrafluorobenzoic acid is O=C(O)c1c(F)c(F)c(C2(C(=O)O)CC2)c(F)c1F.
What is the InChIKey of 4-(1-carboxycyclopropyl)-2,3,5,6-tetrafluorobenzoic acid?
The InChIKey is QFOXZCQZGPPLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F4O4/c12-5-3(9(16)17)6(13)8(15)4(7(5)14)11(1-2-11)10(18)19/h1-2H2,(H,16,17)(H,18,19).
What are the key properties of 4-(1-carboxycyclopropyl)-2,3,5,6-tetrafluorobenzoic acid?
4-(1-carboxycyclopropyl)-2,3,5,6-tetrafluorobenzoic acid has a molecular weight of 278.16 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-carboxycyclopropyl)-2,3,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 117445646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).