1-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol

C14H26F3NO2 — CID 70049570

IUPAC1-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol
SMILESCCC(O)C(O)C(C1CCCCC1)N(C)C(F)C(F)F
InChIInChI=1S/C14H26F3NO2/c1-3-10(19)12(20)11(9-7-5-4-6-8-9)18(2)14(17)13(15)16/h9-14,19-20H,3-8H2,1-2H3
InChIKeyMCFDQSKONXUQTQ-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.56
Rot. Bonds7

About 1-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol

1-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol (PubChem CID 70049570) has the molecular formula C14H26F3NO2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol.

Molecular Properties

Compound Name1-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol
PubChem CID70049570
Molecular FormulaC14H26F3NO2
Molecular Weight297.36 g/mol
Exact Mass297.19
IUPAC Name1-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol
SMILESCCC(O)C(O)C(C1CCCCC1)N(C)C(F)C(F)F
InChIInChI=1S/C14H26F3NO2/c1-3-10(19)12(20)11(9-7-5-4-6-8-9)18(2)14(17)13(15)16/h9-14,19-20H,3-8H2,1-2H3
InChIKeyMCFDQSKONXUQTQ-UHFFFAOYSA-N
XLogP2.56
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol?
The IUPAC name of 1-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol (CID 70049570) is 1-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol.
What is the SMILES notation for 1-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol?
The canonical SMILES for 1-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol is CCC(O)C(O)C(C1CCCCC1)N(C)C(F)C(F)F.
What is the InChIKey of 1-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol?
The InChIKey is MCFDQSKONXUQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3NO2/c1-3-10(19)12(20)11(9-7-5-4-6-8-9)18(2)14(17)13(15)16/h9-14,19-20H,3-8H2,1-2H3.
What are the key properties of 1-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol?
1-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol has a molecular weight of 297.36 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-[methyl(1,2,2-trifluoroethyl)amino]pentane-2,3-diol is sourced from PubChem (CID 70049570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).