(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-ethyl-1,3-dioxolane

C12H14BrClO2 — CID 123969573

IUPAC(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-ethyl-1,3-dioxolane
SMILESCC[C@H]1CO[C@@](CBr)(c2ccc(Cl)cc2)O1
InChIInChI=1S/C12H14BrClO2/c1-2-11-7-15-12(8-13,16-11)9-3-5-10(14)6-4-9/h3-6,11H,2,7-8H2,1H3/t11-,12+/m0/s1
InChIKeyDIDVNGKRLHRFPN-NWDGAFQWSA-N
MW305.60 g/mol
LogP3.71
Rot. Bonds3

About (2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-ethyl-1,3-dioxolane

(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-ethyl-1,3-dioxolane (PubChem CID 123969573) has the molecular formula C12H14BrClO2 and a molecular weight of 305.60 g/mol. Its IUPAC name is (2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-ethyl-1,3-dioxolane.

Molecular Properties

Compound Name(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-ethyl-1,3-dioxolane
PubChem CID123969573
Molecular FormulaC12H14BrClO2
Molecular Weight305.60 g/mol
Exact Mass303.99
IUPAC Name(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-ethyl-1,3-dioxolane
SMILESCC[C@H]1CO[C@@](CBr)(c2ccc(Cl)cc2)O1
InChIInChI=1S/C12H14BrClO2/c1-2-11-7-15-12(8-13,16-11)9-3-5-10(14)6-4-9/h3-6,11H,2,7-8H2,1H3/t11-,12+/m0/s1
InChIKeyDIDVNGKRLHRFPN-NWDGAFQWSA-N
XLogP3.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.60
LogP ≤ 53.71
H-Bond Donors ≤ 50
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 (2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-ethyl-1,3-dioxolane?
The IUPAC name of (2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-ethyl-1,3-dioxolane (CID 123969573) is (2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-ethyl-1,3-dioxolane.
What is the SMILES notation for (2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-ethyl-1,3-dioxolane?
The canonical SMILES for (2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-ethyl-1,3-dioxolane is CC[C@H]1CO[C@@](CBr)(c2ccc(Cl)cc2)O1.
What is the InChIKey of (2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-ethyl-1,3-dioxolane?
The InChIKey is DIDVNGKRLHRFPN-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H14BrClO2/c1-2-11-7-15-12(8-13,16-11)9-3-5-10(14)6-4-9/h3-6,11H,2,7-8H2,1H3/t11-,12+/m0/s1.
What are the key properties of (2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-ethyl-1,3-dioxolane?
(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-ethyl-1,3-dioxolane has a molecular weight of 305.60 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-4-ethyl-1,3-dioxolane is sourced from PubChem (CID 123969573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).