2-[(1R,3S)-2,2-dibromo-3-(3-chloropropyl)cyclopropyl]ethanol

C8H13Br2ClO — CID 70480392

IUPAC2-[(1R,3S)-2,2-dibromo-3-(3-chloropropyl)cyclopropyl]ethanol
SMILESOCC[C@@H]1[C@H](CCCCl)C1(Br)Br
InChIInChI=1S/C8H13Br2ClO/c9-8(10)6(2-1-4-11)7(8)3-5-12/h6-7,12H,1-5H2/t6-,7+/m0/s1
InChIKeyDTKIPOVPJOVPCS-NKWVEPMBSA-N
MW320.45 g/mol
LogP3.12
Rot. Bonds5

About 2-[(1R,3S)-2,2-dibromo-3-(3-chloropropyl)cyclopropyl]ethanol

2-[(1R,3S)-2,2-dibromo-3-(3-chloropropyl)cyclopropyl]ethanol (PubChem CID 70480392) has the molecular formula C8H13Br2ClO and a molecular weight of 320.45 g/mol. Its IUPAC name is 2-[(1R,3S)-2,2-dibromo-3-(3-chloropropyl)cyclopropyl]ethanol.

Molecular Properties

Compound Name2-[(1R,3S)-2,2-dibromo-3-(3-chloropropyl)cyclopropyl]ethanol
PubChem CID70480392
Molecular FormulaC8H13Br2ClO
Molecular Weight320.45 g/mol
Exact Mass317.90
IUPAC Name2-[(1R,3S)-2,2-dibromo-3-(3-chloropropyl)cyclopropyl]ethanol
SMILESOCC[C@@H]1[C@H](CCCCl)C1(Br)Br
InChIInChI=1S/C8H13Br2ClO/c9-8(10)6(2-1-4-11)7(8)3-5-12/h6-7,12H,1-5H2/t6-,7+/m0/s1
InChIKeyDTKIPOVPJOVPCS-NKWVEPMBSA-N
XLogP3.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-[(1R,3S)-2,2-dibromo-3-(3-chloropropyl)cyclopropyl]ethanol?
The IUPAC name of 2-[(1R,3S)-2,2-dibromo-3-(3-chloropropyl)cyclopropyl]ethanol (CID 70480392) is 2-[(1R,3S)-2,2-dibromo-3-(3-chloropropyl)cyclopropyl]ethanol.
What is the SMILES notation for 2-[(1R,3S)-2,2-dibromo-3-(3-chloropropyl)cyclopropyl]ethanol?
The canonical SMILES for 2-[(1R,3S)-2,2-dibromo-3-(3-chloropropyl)cyclopropyl]ethanol is OCC[C@@H]1[C@H](CCCCl)C1(Br)Br.
What is the InChIKey of 2-[(1R,3S)-2,2-dibromo-3-(3-chloropropyl)cyclopropyl]ethanol?
The InChIKey is DTKIPOVPJOVPCS-NKWVEPMBSA-N. The full InChI is InChI=1S/C8H13Br2ClO/c9-8(10)6(2-1-4-11)7(8)3-5-12/h6-7,12H,1-5H2/t6-,7+/m0/s1.
What are the key properties of 2-[(1R,3S)-2,2-dibromo-3-(3-chloropropyl)cyclopropyl]ethanol?
2-[(1R,3S)-2,2-dibromo-3-(3-chloropropyl)cyclopropyl]ethanol has a molecular weight of 320.45 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-2,2-dibromo-3-(3-chloropropyl)cyclopropyl]ethanol is sourced from PubChem (CID 70480392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).