4-[[(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-2,3,5,6-tetrafluorobenzoic acid

C17H12ClF7O4 — CID 139594153

IUPAC4-[[(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-2,3,5,6-tetrafluorobenzoic acid
SMILESCC1(C)[C@H](C(=O)OCc2c(F)c(F)c(C(=O)O)c(F)c2F)[C@@H]1/C=C(\Cl)C(F)(F)F
InChIInChI=1S/C17H12ClF7O4/c1-16(2)6(3-7(18)17(23,24)25)9(16)15(28)29-4-5-10(19)12(21)8(14(26)27)13(22)11(5)20/h3,6,9H,4H2,1-2H3,(H,26,27)/b7-3-/t6-,9-/m0/s1
InChIKeyAHJRQAQCFHXDIR-IGCNDQTLSA-N
MW448.72 g/mol
LogP4.94
Rot. Bonds5

About 4-[[(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-2,3,5,6-tetrafluorobenzoic acid

4-[[(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-2,3,5,6-tetrafluorobenzoic acid (PubChem CID 139594153) has the molecular formula C17H12ClF7O4 and a molecular weight of 448.72 g/mol. Its IUPAC name is 4-[[(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-2,3,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Name4-[[(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-2,3,5,6-tetrafluorobenzoic acid
PubChem CID139594153
Molecular FormulaC17H12ClF7O4
Molecular Weight448.72 g/mol
Exact Mass448.03
IUPAC Name4-[[(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-2,3,5,6-tetrafluorobenzoic acid
SMILESCC1(C)[C@H](C(=O)OCc2c(F)c(F)c(C(=O)O)c(F)c2F)[C@@H]1/C=C(\Cl)C(F)(F)F
InChIInChI=1S/C17H12ClF7O4/c1-16(2)6(3-7(18)17(23,24)25)9(16)15(28)29-4-5-10(19)12(21)8(14(26)27)13(22)11(5)20/h3,6,9H,4H2,1-2H3,(H,26,27)/b7-3-/t6-,9-/m0/s1
InChIKeyAHJRQAQCFHXDIR-IGCNDQTLSA-N
XLogP4.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.72
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-2,3,5,6-tetrafluorobenzoic acid?
The IUPAC name of 4-[[(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-2,3,5,6-tetrafluorobenzoic acid (CID 139594153) is 4-[[(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-2,3,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for 4-[[(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-2,3,5,6-tetrafluorobenzoic acid?
The canonical SMILES for 4-[[(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-2,3,5,6-tetrafluorobenzoic acid is CC1(C)[C@H](C(=O)OCc2c(F)c(F)c(C(=O)O)c(F)c2F)[C@@H]1/C=C(\Cl)C(F)(F)F.
What is the InChIKey of 4-[[(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-2,3,5,6-tetrafluorobenzoic acid?
The InChIKey is AHJRQAQCFHXDIR-IGCNDQTLSA-N. The full InChI is InChI=1S/C17H12ClF7O4/c1-16(2)6(3-7(18)17(23,24)25)9(16)15(28)29-4-5-10(19)12(21)8(14(26)27)13(22)11(5)20/h3,6,9H,4H2,1-2H3,(H,26,27)/b7-3-/t6-,9-/m0/s1.
What are the key properties of 4-[[(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-2,3,5,6-tetrafluorobenzoic acid?
4-[[(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-2,3,5,6-tetrafluorobenzoic acid has a molecular weight of 448.72 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropanecarbonyl]oxymethyl]-2,3,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 139594153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).