trans-(1S,2R)-1-[(4-bromophenyl)methoxy]-2-methoxycyclohexane-1-carbonitrile

C15H18BrNO2 — CID 101359227

IUPACtrans-(1S,2R)-1-[(4-bromophenyl)methoxy]-2-methoxycyclohexane-1-carbonitrile
SMILESCO[C@@H]1CCCC[C@@]1(C#N)OCc1ccc(Br)cc1
InChIInChI=1S/C15H18BrNO2/c1-18-14-4-2-3-9-15(14,11-17)19-10-12-5-7-13(16)8-6-12/h5-8,14H,2-4,9-10H2,1H3/t14-,15+/m1/s1
InChIKeyCAYMIDDAGPIQCP-CABCVRRESA-N
MW324.22 g/mol
LogP3.82
Rot. Bonds4

About trans-(1S,2R)-1-[(4-bromophenyl)methoxy]-2-methoxycyclohexane-1-carbonitrile

trans-(1S,2R)-1-[(4-bromophenyl)methoxy]-2-methoxycyclohexane-1-carbonitrile (PubChem CID 101359227) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is trans-(1S,2R)-1-[(4-bromophenyl)methoxy]-2-methoxycyclohexane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[(4-bromophenyl)methoxy]-2-methoxycyclohexane-1-carbonitrile
PubChem CID101359227
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Nametrans-(1S,2R)-1-[(4-bromophenyl)methoxy]-2-methoxycyclohexane-1-carbonitrile
SMILESCO[C@@H]1CCCC[C@@]1(C#N)OCc1ccc(Br)cc1
InChIInChI=1S/C15H18BrNO2/c1-18-14-4-2-3-9-15(14,11-17)19-10-12-5-7-13(16)8-6-12/h5-8,14H,2-4,9-10H2,1H3/t14-,15+/m1/s1
InChIKeyCAYMIDDAGPIQCP-CABCVRRESA-N
XLogP3.82
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[(4-bromophenyl)methoxy]-2-methoxycyclohexane-1-carbonitrile?
The IUPAC name of trans-(1S,2R)-1-[(4-bromophenyl)methoxy]-2-methoxycyclohexane-1-carbonitrile (CID 101359227) is trans-(1S,2R)-1-[(4-bromophenyl)methoxy]-2-methoxycyclohexane-1-carbonitrile.
What is the SMILES notation for trans-(1S,2R)-1-[(4-bromophenyl)methoxy]-2-methoxycyclohexane-1-carbonitrile?
The canonical SMILES for trans-(1S,2R)-1-[(4-bromophenyl)methoxy]-2-methoxycyclohexane-1-carbonitrile is CO[C@@H]1CCCC[C@@]1(C#N)OCc1ccc(Br)cc1.
What is the InChIKey of trans-(1S,2R)-1-[(4-bromophenyl)methoxy]-2-methoxycyclohexane-1-carbonitrile?
The InChIKey is CAYMIDDAGPIQCP-CABCVRRESA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-18-14-4-2-3-9-15(14,11-17)19-10-12-5-7-13(16)8-6-12/h5-8,14H,2-4,9-10H2,1H3/t14-,15+/m1/s1.
What are the key properties of trans-(1S,2R)-1-[(4-bromophenyl)methoxy]-2-methoxycyclohexane-1-carbonitrile?
trans-(1S,2R)-1-[(4-bromophenyl)methoxy]-2-methoxycyclohexane-1-carbonitrile has a molecular weight of 324.22 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-[(4-bromophenyl)methoxy]-2-methoxycyclohexane-1-carbonitrile is sourced from PubChem (CID 101359227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).