cis-(1R,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-(2,2,2-trifluoroacetyl)oxyethyl]cyclopropane-1-carboxylic acid

C10H10Br3F3O4 — CID 57281245

IUPACcis-(1R,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-(2,2,2-trifluoroacetyl)oxyethyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H]([C@H](OC(=O)C(F)(F)F)C(Br)(Br)Br)[C@H]1C(=O)O
InChIInChI=1S/C10H10Br3F3O4/c1-8(2)3(4(8)6(17)18)5(9(11,12)13)20-7(19)10(14,15)16/h3-5H,1-2H3,(H,17,18)/t3-,4+,5+/m1/s1
InChIKeyGKKSNPLTIRTOCO-WISUUJSJSA-N
MW490.89 g/mol
LogP3.66
Rot. Bonds3

About cis-(1R,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-(2,2,2-trifluoroacetyl)oxyethyl]cyclopropane-1-carboxylic acid

cis-(1R,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-(2,2,2-trifluoroacetyl)oxyethyl]cyclopropane-1-carboxylic acid (PubChem CID 57281245) has the molecular formula C10H10Br3F3O4 and a molecular weight of 490.89 g/mol. Its IUPAC name is cis-(1R,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-(2,2,2-trifluoroacetyl)oxyethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-(2,2,2-trifluoroacetyl)oxyethyl]cyclopropane-1-carboxylic acid
PubChem CID57281245
Molecular FormulaC10H10Br3F3O4
Molecular Weight490.89 g/mol
Exact Mass487.81
IUPAC Namecis-(1R,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-(2,2,2-trifluoroacetyl)oxyethyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H]([C@H](OC(=O)C(F)(F)F)C(Br)(Br)Br)[C@H]1C(=O)O
InChIInChI=1S/C10H10Br3F3O4/c1-8(2)3(4(8)6(17)18)5(9(11,12)13)20-7(19)10(14,15)16/h3-5H,1-2H3,(H,17,18)/t3-,4+,5+/m1/s1
InChIKeyGKKSNPLTIRTOCO-WISUUJSJSA-N
XLogP3.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.89
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-(2,2,2-trifluoroacetyl)oxyethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-(2,2,2-trifluoroacetyl)oxyethyl]cyclopropane-1-carboxylic acid (CID 57281245) is cis-(1R,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-(2,2,2-trifluoroacetyl)oxyethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-(2,2,2-trifluoroacetyl)oxyethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-(2,2,2-trifluoroacetyl)oxyethyl]cyclopropane-1-carboxylic acid is CC1(C)[C@@H]([C@H](OC(=O)C(F)(F)F)C(Br)(Br)Br)[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-(2,2,2-trifluoroacetyl)oxyethyl]cyclopropane-1-carboxylic acid?
The InChIKey is GKKSNPLTIRTOCO-WISUUJSJSA-N. The full InChI is InChI=1S/C10H10Br3F3O4/c1-8(2)3(4(8)6(17)18)5(9(11,12)13)20-7(19)10(14,15)16/h3-5H,1-2H3,(H,17,18)/t3-,4+,5+/m1/s1.
What are the key properties of cis-(1R,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-(2,2,2-trifluoroacetyl)oxyethyl]cyclopropane-1-carboxylic acid?
cis-(1R,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-(2,2,2-trifluoroacetyl)oxyethyl]cyclopropane-1-carboxylic acid has a molecular weight of 490.89 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-(2,2,2-trifluoroacetyl)oxyethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 57281245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).