1-[(1R,2S)-1,2-dibromo-2-chloro-2-fluoroethyl]-4-methylbenzene

C9H8Br2ClF — CID 23234190

IUPAC1-[(1R,2S)-1,2-dibromo-2-chloro-2-fluoroethyl]-4-methylbenzene
SMILESCc1ccc([C@@H](Br)[C@](F)(Cl)Br)cc1
InChIInChI=1S/C9H8Br2ClF/c1-6-2-4-7(5-3-6)8(10)9(11,12)13/h2-5,8H,1H3/t8-,9-/m1/s1
InChIKeyMSGPUPSSBJOFJO-RKDXNWHRSA-N
MW330.42 g/mol
LogP4.69
Rot. Bonds2

About 1-[(1R,2S)-1,2-dibromo-2-chloro-2-fluoroethyl]-4-methylbenzene

1-[(1R,2S)-1,2-dibromo-2-chloro-2-fluoroethyl]-4-methylbenzene (PubChem CID 23234190) has the molecular formula C9H8Br2ClF and a molecular weight of 330.42 g/mol. Its IUPAC name is 1-[(1R,2S)-1,2-dibromo-2-chloro-2-fluoroethyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(1R,2S)-1,2-dibromo-2-chloro-2-fluoroethyl]-4-methylbenzene
PubChem CID23234190
Molecular FormulaC9H8Br2ClF
Molecular Weight330.42 g/mol
Exact Mass327.87
IUPAC Name1-[(1R,2S)-1,2-dibromo-2-chloro-2-fluoroethyl]-4-methylbenzene
SMILESCc1ccc([C@@H](Br)[C@](F)(Cl)Br)cc1
InChIInChI=1S/C9H8Br2ClF/c1-6-2-4-7(5-3-6)8(10)9(11,12)13/h2-5,8H,1H3/t8-,9-/m1/s1
InChIKeyMSGPUPSSBJOFJO-RKDXNWHRSA-N
XLogP4.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.69
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

dichloro(difluoro)methane;1,4-xylene
CID 161479390
2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanol
CID 112575230
1-[(1S)-1-chloro-2,2,2-trifluoroethyl]-4-methylbenzene
CID 94794260
1-methyl-4-(2,2,4-trifluoro-4-methylpentan-3-yl)benzene
CID 131994698
1-[dichloro(fluoro)methyl]-4-methylbenzene
CID 70232782
ethane;1-methyl-4-[2,2,2-trifluoro-1-(4-methylphenyl)ethyl]benzene
CID 165055887
1-methyl-4-[(2R)-1,1,1-trifluoropropan-2-yl]benzene
CID 86327346
bromo-(4-methylphenyl)methanamine
CID 22286716
(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine
CID 56971822
1,1,1,2,2,2-hexachloroethane;1,4-xylene
CID 174736930
(2R)-4,4,4-trifluoro-2-(4-methylphenyl)butanenitrile
CID 125492404
(S)-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]methanol
CID 822066

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-1,2-dibromo-2-chloro-2-fluoroethyl]-4-methylbenzene?
The IUPAC name of 1-[(1R,2S)-1,2-dibromo-2-chloro-2-fluoroethyl]-4-methylbenzene (CID 23234190) is 1-[(1R,2S)-1,2-dibromo-2-chloro-2-fluoroethyl]-4-methylbenzene.
What is the SMILES notation for 1-[(1R,2S)-1,2-dibromo-2-chloro-2-fluoroethyl]-4-methylbenzene?
The canonical SMILES for 1-[(1R,2S)-1,2-dibromo-2-chloro-2-fluoroethyl]-4-methylbenzene is Cc1ccc([C@@H](Br)[C@](F)(Cl)Br)cc1.
What is the InChIKey of 1-[(1R,2S)-1,2-dibromo-2-chloro-2-fluoroethyl]-4-methylbenzene?
The InChIKey is MSGPUPSSBJOFJO-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H8Br2ClF/c1-6-2-4-7(5-3-6)8(10)9(11,12)13/h2-5,8H,1H3/t8-,9-/m1/s1.
What are the key properties of 1-[(1R,2S)-1,2-dibromo-2-chloro-2-fluoroethyl]-4-methylbenzene?
1-[(1R,2S)-1,2-dibromo-2-chloro-2-fluoroethyl]-4-methylbenzene has a molecular weight of 330.42 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-1,2-dibromo-2-chloro-2-fluoroethyl]-4-methylbenzene is sourced from PubChem (CID 23234190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).