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

C10H13Br2Cl3 — CID 101219712

IUPAC(2S,4R,5R)-2-bromo-1-(bromomethyl)-1,4-dichloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexane
SMILESC[C@]1(/C=C/Cl)CC(Cl)(CBr)[C@@H](Br)C[C@H]1Cl
InChIInChI=1S/C10H13Br2Cl3/c1-9(2-3-13)5-10(15,6-11)7(12)4-8(9)14/h2-3,7-8H,4-6H2,1H3/b3-2+/t7-,8+,9-,10?/m0/s1
InChIKeyMMMYYEWTEBVZHZ-HWWJXVJSSA-N
MW399.38 g/mol
LogP5.28
Rot. Bonds2

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

(2S,4R,5R)-2-bromo-1-(bromomethyl)-1,4-dichloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexane (PubChem CID 101219712) has the molecular formula C10H13Br2Cl3 and a molecular weight of 399.38 g/mol. Its IUPAC name is (2S,4R,5R)-2-bromo-1-(bromomethyl)-1,4-dichloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexane.

Molecular Properties

Compound Name(2S,4R,5R)-2-bromo-1-(bromomethyl)-1,4-dichloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexane
PubChem CID101219712
Molecular FormulaC10H13Br2Cl3
Molecular Weight399.38 g/mol
Exact Mass395.84
IUPAC Name(2S,4R,5R)-2-bromo-1-(bromomethyl)-1,4-dichloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexane
SMILESC[C@]1(/C=C/Cl)CC(Cl)(CBr)[C@@H](Br)C[C@H]1Cl
InChIInChI=1S/C10H13Br2Cl3/c1-9(2-3-13)5-10(15,6-11)7(12)4-8(9)14/h2-3,7-8H,4-6H2,1H3/b3-2+/t7-,8+,9-,10?/m0/s1
InChIKeyMMMYYEWTEBVZHZ-HWWJXVJSSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.38
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,4S,5S)-1-(bromomethyl)-2,4-dichloro-5-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane
CID 11969767
(1R,2S,4S,5R)-1,2,4-trichloro-5-[(E)-2-chloroethenyl]-1,5-dimethylcyclohexane
CID 14193705
(1R,2R,4S,5S)-1,2,4-trichloro-5-[(Z)-2-chloroethenyl]-1,5-dimethylcyclohexane
CID 98545915
(2S,3S,5R)-5-bromo-3-chloro-2-[(E)-2-chloroethenyl]-2,6,6-trimethyloxane
CID 163057023
4-bromo-3-chloro-6-(2-chloroethenyl)-1,3-dimethyl-7-oxabicyclo[4.1.0]heptane
CID 73193676
1,4-bis(bromomethyl)cyclohexane-1,4-diamine
CID 91622714
1-(bromomethyl)cyclopropan-1-amine
CID 114401684
(1R,2S,4R)-1,2-dibromo-1-(bromomethyl)-4-methylcyclohexane
CID 101064314
4-(bromomethyl)-4-methyloxane
CID 64985111
1-(bromomethyl)cyclopentan-1-amine
CID 518855
(4S,5R)-5-bromo-4-chloro-1-[(E)-2-chloroethenyl]-2,4-dimethylcyclohexene
CID 162891352
5-bromo-3-chloro-2-(1-chloroethenyl)-2,6,6-trimethyloxane
CID 163064299

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-2-bromo-1-(bromomethyl)-1,4-dichloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexane?
The IUPAC name of (2S,4R,5R)-2-bromo-1-(bromomethyl)-1,4-dichloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexane (CID 101219712) is (2S,4R,5R)-2-bromo-1-(bromomethyl)-1,4-dichloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexane.
What is the SMILES notation for (2S,4R,5R)-2-bromo-1-(bromomethyl)-1,4-dichloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexane?
The canonical SMILES for (2S,4R,5R)-2-bromo-1-(bromomethyl)-1,4-dichloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexane is C[C@]1(/C=C/Cl)CC(Cl)(CBr)[C@@H](Br)C[C@H]1Cl.
What is the InChIKey of (2S,4R,5R)-2-bromo-1-(bromomethyl)-1,4-dichloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexane?
The InChIKey is MMMYYEWTEBVZHZ-HWWJXVJSSA-N. The full InChI is InChI=1S/C10H13Br2Cl3/c1-9(2-3-13)5-10(15,6-11)7(12)4-8(9)14/h2-3,7-8H,4-6H2,1H3/b3-2+/t7-,8+,9-,10?/m0/s1.
What are the key properties of (2S,4R,5R)-2-bromo-1-(bromomethyl)-1,4-dichloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexane?
(2S,4R,5R)-2-bromo-1-(bromomethyl)-1,4-dichloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexane has a molecular weight of 399.38 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-2-bromo-1-(bromomethyl)-1,4-dichloro-5-[(E)-2-chloroethenyl]-5-methylcyclohexane is sourced from PubChem (CID 101219712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).