(1R,2R,4S,5S)-1-(bromomethyl)-2,4-dichloro-5-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane

C11H16BrCl3 — CID 11969767

IUPAC(1R,2R,4S,5S)-1-(bromomethyl)-2,4-dichloro-5-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane
SMILESC[C@@]1(CBr)C[C@@](C)(/C=C/Cl)[C@@H](Cl)C[C@H]1Cl
InChIInChI=1S/C11H16BrCl3/c1-10(3-4-13)6-11(2,7-12)9(15)5-8(10)14/h3-4,8-9H,5-7H2,1-2H3/b4-3+/t8-,9+,10+,11-/m0/s1
InChIKeyVDVCNFRFKYYHRW-NRSUCWCISA-N
MW334.51 g/mol
LogP5.16
Rot. Bonds2

About (1R,2R,4S,5S)-1-(bromomethyl)-2,4-dichloro-5-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane

(1R,2R,4S,5S)-1-(bromomethyl)-2,4-dichloro-5-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane (PubChem CID 11969767) has the molecular formula C11H16BrCl3 and a molecular weight of 334.51 g/mol. Its IUPAC name is (1R,2R,4S,5S)-1-(bromomethyl)-2,4-dichloro-5-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane.

Molecular Properties

Compound Name(1R,2R,4S,5S)-1-(bromomethyl)-2,4-dichloro-5-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane
PubChem CID11969767
Molecular FormulaC11H16BrCl3
Molecular Weight334.51 g/mol
Exact Mass331.95
IUPAC Name(1R,2R,4S,5S)-1-(bromomethyl)-2,4-dichloro-5-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane
SMILESC[C@@]1(CBr)C[C@@](C)(/C=C/Cl)[C@@H](Cl)C[C@H]1Cl
InChIInChI=1S/C11H16BrCl3/c1-10(3-4-13)6-11(2,7-12)9(15)5-8(10)14/h3-4,8-9H,5-7H2,1-2H3/b4-3+/t8-,9+,10+,11-/m0/s1
InChIKeyVDVCNFRFKYYHRW-NRSUCWCISA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.51
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 (1R,2R,4S,5S)-1-(bromomethyl)-2,4-dichloro-5-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane?
The IUPAC name of (1R,2R,4S,5S)-1-(bromomethyl)-2,4-dichloro-5-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane (CID 11969767) is (1R,2R,4S,5S)-1-(bromomethyl)-2,4-dichloro-5-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane.
What is the SMILES notation for (1R,2R,4S,5S)-1-(bromomethyl)-2,4-dichloro-5-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane?
The canonical SMILES for (1R,2R,4S,5S)-1-(bromomethyl)-2,4-dichloro-5-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane is C[C@@]1(CBr)C[C@@](C)(/C=C/Cl)[C@@H](Cl)C[C@H]1Cl.
What is the InChIKey of (1R,2R,4S,5S)-1-(bromomethyl)-2,4-dichloro-5-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane?
The InChIKey is VDVCNFRFKYYHRW-NRSUCWCISA-N. The full InChI is InChI=1S/C11H16BrCl3/c1-10(3-4-13)6-11(2,7-12)9(15)5-8(10)14/h3-4,8-9H,5-7H2,1-2H3/b4-3+/t8-,9+,10+,11-/m0/s1.
What are the key properties of (1R,2R,4S,5S)-1-(bromomethyl)-2,4-dichloro-5-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane?
(1R,2R,4S,5S)-1-(bromomethyl)-2,4-dichloro-5-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane has a molecular weight of 334.51 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S)-1-(bromomethyl)-2,4-dichloro-5-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane is sourced from PubChem (CID 11969767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).