trans-(1R,2S)-1-bromo-2-chlorocyclohexan-1-amine

C6H11BrClN — CID 173103835

IUPACtrans-(1R,2S)-1-bromo-2-chlorocyclohexan-1-amine
SMILESN[C@@]1(Br)CCCC[C@@H]1Cl
InChIInChI=1S/C6H11BrClN/c7-6(9)4-2-1-3-5(6)8/h5H,1-4,9H2/t5-,6-/m0/s1
InChIKeyJRHUELUFEIDRRQ-WDSKDSINSA-N
MW212.52 g/mol
LogP2.22
Rot. Bonds

About trans-(1R,2S)-1-bromo-2-chlorocyclohexan-1-amine

trans-(1R,2S)-1-bromo-2-chlorocyclohexan-1-amine (PubChem CID 173103835) has the molecular formula C6H11BrClN and a molecular weight of 212.52 g/mol. Its IUPAC name is trans-(1R,2S)-1-bromo-2-chlorocyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2S)-1-bromo-2-chlorocyclohexan-1-amine
PubChem CID173103835
Molecular FormulaC6H11BrClN
Molecular Weight212.52 g/mol
Exact Mass210.98
IUPAC Nametrans-(1R,2S)-1-bromo-2-chlorocyclohexan-1-amine
SMILESN[C@@]1(Br)CCCC[C@@H]1Cl
InChIInChI=1S/C6H11BrClN/c7-6(9)4-2-1-3-5(6)8/h5H,1-4,9H2/t5-,6-/m0/s1
InChIKeyJRHUELUFEIDRRQ-WDSKDSINSA-N
XLogP2.22
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.52
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-2-bromocyclohexyl)methyl]-1-bromocyclohexan-1-amine
CID 22286745
cis-(1S,2S)-2-chloro-1-methylcyclohexan-1-ol
CID 93341086
trans-(1R,2S)-1,2-diamino-2,3-dichlorocyclohexan-1-ol
CID 57325300
3-chlorospiro[3.4]octane
CID 141290202
1-cyclooctylcyclooctan-1-amine
CID 19973273
2-iodocyclohexane-1,1-diamine
CID 67664007
1-bromo-8,8-dichlorobicyclo[5.1.0]octane
CID 11777253
(1S,6R)-bicyclo[4.1.0]heptan-1-amine
CID 124660494
9-(1-bromocyclopropyl)bicyclo[6.1.0]nonane
CID 15438125
(1S,6S)-bicyclo[4.1.0]heptan-1-amine
CID 55289374
1,2,2-tribromocyclohexan-1-amine
CID 54015976
1,2-dichloro-1-pentylcyclohexane
CID 174750569

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-bromo-2-chlorocyclohexan-1-amine?
The IUPAC name of trans-(1R,2S)-1-bromo-2-chlorocyclohexan-1-amine (CID 173103835) is trans-(1R,2S)-1-bromo-2-chlorocyclohexan-1-amine.
What is the SMILES notation for trans-(1R,2S)-1-bromo-2-chlorocyclohexan-1-amine?
The canonical SMILES for trans-(1R,2S)-1-bromo-2-chlorocyclohexan-1-amine is N[C@@]1(Br)CCCC[C@@H]1Cl.
What is the InChIKey of trans-(1R,2S)-1-bromo-2-chlorocyclohexan-1-amine?
The InChIKey is JRHUELUFEIDRRQ-WDSKDSINSA-N. The full InChI is InChI=1S/C6H11BrClN/c7-6(9)4-2-1-3-5(6)8/h5H,1-4,9H2/t5-,6-/m0/s1.
What are the key properties of trans-(1R,2S)-1-bromo-2-chlorocyclohexan-1-amine?
trans-(1R,2S)-1-bromo-2-chlorocyclohexan-1-amine has a molecular weight of 212.52 g/mol, XLogP of 2.22, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-bromo-2-chlorocyclohexan-1-amine is sourced from PubChem (CID 173103835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).