trans-(1R,2S)-2-(cyclohexylmethylamino)-1-[2-(4-fluorophenyl)ethynyl]cyclohexan-1-ol

C21H28FNO — CID 138391918

IUPACtrans-(1R,2S)-2-(cyclohexylmethylamino)-1-[2-(4-fluorophenyl)ethynyl]cyclohexan-1-ol
SMILESO[C@@]1(C#Cc2ccc(F)cc2)CCCC[C@@H]1NCC1CCCCC1
InChIInChI=1S/C21H28FNO/c22-19-11-9-17(10-12-19)13-15-21(24)14-5-4-8-20(21)23-16-18-6-2-1-3-7-18/h9-12,18,20,23-24H,1-8,14,16H2/t20-,21+/m0/s1
InChIKeyTXEPUXFWZRFZIH-LEWJYISDSA-N
MW329.46 g/mol
LogP4.02
Rot. Bonds3

About trans-(1R,2S)-2-(cyclohexylmethylamino)-1-[2-(4-fluorophenyl)ethynyl]cyclohexan-1-ol

trans-(1R,2S)-2-(cyclohexylmethylamino)-1-[2-(4-fluorophenyl)ethynyl]cyclohexan-1-ol (PubChem CID 138391918) has the molecular formula C21H28FNO and a molecular weight of 329.46 g/mol. Its IUPAC name is trans-(1R,2S)-2-(cyclohexylmethylamino)-1-[2-(4-fluorophenyl)ethynyl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(cyclohexylmethylamino)-1-[2-(4-fluorophenyl)ethynyl]cyclohexan-1-ol
PubChem CID138391918
Molecular FormulaC21H28FNO
Molecular Weight329.46 g/mol
Exact Mass329.22
IUPAC Nametrans-(1R,2S)-2-(cyclohexylmethylamino)-1-[2-(4-fluorophenyl)ethynyl]cyclohexan-1-ol
SMILESO[C@@]1(C#Cc2ccc(F)cc2)CCCC[C@@H]1NCC1CCCCC1
InChIInChI=1S/C21H28FNO/c22-19-11-9-17(10-12-19)13-15-21(24)14-5-4-8-20(21)23-16-18-6-2-1-3-7-18/h9-12,18,20,23-24H,1-8,14,16H2/t20-,21+/m0/s1
InChIKeyTXEPUXFWZRFZIH-LEWJYISDSA-N
XLogP4.02
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(cyclohexylmethylamino)-1-[2-(4-fluorophenyl)ethynyl]cyclohexan-1-ol?
The IUPAC name of trans-(1R,2S)-2-(cyclohexylmethylamino)-1-[2-(4-fluorophenyl)ethynyl]cyclohexan-1-ol (CID 138391918) is trans-(1R,2S)-2-(cyclohexylmethylamino)-1-[2-(4-fluorophenyl)ethynyl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2S)-2-(cyclohexylmethylamino)-1-[2-(4-fluorophenyl)ethynyl]cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2S)-2-(cyclohexylmethylamino)-1-[2-(4-fluorophenyl)ethynyl]cyclohexan-1-ol is O[C@@]1(C#Cc2ccc(F)cc2)CCCC[C@@H]1NCC1CCCCC1.
What is the InChIKey of trans-(1R,2S)-2-(cyclohexylmethylamino)-1-[2-(4-fluorophenyl)ethynyl]cyclohexan-1-ol?
The InChIKey is TXEPUXFWZRFZIH-LEWJYISDSA-N. The full InChI is InChI=1S/C21H28FNO/c22-19-11-9-17(10-12-19)13-15-21(24)14-5-4-8-20(21)23-16-18-6-2-1-3-7-18/h9-12,18,20,23-24H,1-8,14,16H2/t20-,21+/m0/s1.
What are the key properties of trans-(1R,2S)-2-(cyclohexylmethylamino)-1-[2-(4-fluorophenyl)ethynyl]cyclohexan-1-ol?
trans-(1R,2S)-2-(cyclohexylmethylamino)-1-[2-(4-fluorophenyl)ethynyl]cyclohexan-1-ol has a molecular weight of 329.46 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-(cyclohexylmethylamino)-1-[2-(4-fluorophenyl)ethynyl]cyclohexan-1-ol is sourced from PubChem (CID 138391918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).