trans-(1S,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]cyclopropane-1-carboxylic acid

C8H11Br3O3 — CID 57290307

IUPACtrans-(1S,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H]([C@H](O)C(Br)(Br)Br)[C@@H]1C(=O)O
InChIInChI=1S/C8H11Br3O3/c1-7(2)3(4(7)6(13)14)5(12)8(9,10)11/h3-5,12H,1-2H3,(H,13,14)/t3-,4-,5+/m1/s1
InChIKeySXJFAUMLDVVAOH-WDCZJNDASA-N
MW394.89 g/mol
LogP2.54
Rot. Bonds2

About trans-(1S,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]cyclopropane-1-carboxylic acid

trans-(1S,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]cyclopropane-1-carboxylic acid (PubChem CID 57290307) has the molecular formula C8H11Br3O3 and a molecular weight of 394.89 g/mol. Its IUPAC name is trans-(1S,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]cyclopropane-1-carboxylic acid
PubChem CID57290307
Molecular FormulaC8H11Br3O3
Molecular Weight394.89 g/mol
Exact Mass391.83
IUPAC Nametrans-(1S,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@@H]([C@H](O)C(Br)(Br)Br)[C@@H]1C(=O)O
InChIInChI=1S/C8H11Br3O3/c1-7(2)3(4(7)6(13)14)5(12)8(9,10)11/h3-5,12H,1-2H3,(H,13,14)/t3-,4-,5+/m1/s1
InChIKeySXJFAUMLDVVAOH-WDCZJNDASA-N
XLogP2.54
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.89
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 trans-(1S,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]cyclopropane-1-carboxylic acid (CID 57290307) is trans-(1S,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]cyclopropane-1-carboxylic acid is CC1(C)[C@@H]([C@H](O)C(Br)(Br)Br)[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]cyclopropane-1-carboxylic acid?
The InChIKey is SXJFAUMLDVVAOH-WDCZJNDASA-N. The full InChI is InChI=1S/C8H11Br3O3/c1-7(2)3(4(7)6(13)14)5(12)8(9,10)11/h3-5,12H,1-2H3,(H,13,14)/t3-,4-,5+/m1/s1.
What are the key properties of trans-(1S,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]cyclopropane-1-carboxylic acid?
trans-(1S,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]cyclopropane-1-carboxylic acid has a molecular weight of 394.89 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-2,2-dimethyl-3-[(1S)-2,2,2-tribromo-1-hydroxyethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 57290307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).