4-[[(4S)-1-fluoro-4-propan-2-ylnonan-2-yl]-methylamino]butan-2-ol

C17H36FNO — CID 126647640

IUPAC4-[[(4S)-1-fluoro-4-propan-2-ylnonan-2-yl]-methylamino]butan-2-ol
SMILESCCCCC[C@@H](CC(CF)N(C)CCC(C)O)C(C)C
InChIInChI=1S/C17H36FNO/c1-6-7-8-9-16(14(2)3)12-17(13-18)19(5)11-10-15(4)20/h14-17,20H,6-13H2,1-5H3/t15?,16-,17?/m0/s1
InChIKeyQXIBDNYHFRTALA-CGZBRXJRSA-N
MW289.48 g/mol
LogP4.27
Rot. Bonds12

About 4-[[(4S)-1-fluoro-4-propan-2-ylnonan-2-yl]-methylamino]butan-2-ol

4-[[(4S)-1-fluoro-4-propan-2-ylnonan-2-yl]-methylamino]butan-2-ol (PubChem CID 126647640) has the molecular formula C17H36FNO and a molecular weight of 289.48 g/mol. Its IUPAC name is 4-[[(4S)-1-fluoro-4-propan-2-ylnonan-2-yl]-methylamino]butan-2-ol.

Molecular Properties

Compound Name4-[[(4S)-1-fluoro-4-propan-2-ylnonan-2-yl]-methylamino]butan-2-ol
PubChem CID126647640
Molecular FormulaC17H36FNO
Molecular Weight289.48 g/mol
Exact Mass289.28
IUPAC Name4-[[(4S)-1-fluoro-4-propan-2-ylnonan-2-yl]-methylamino]butan-2-ol
SMILESCCCCC[C@@H](CC(CF)N(C)CCC(C)O)C(C)C
InChIInChI=1S/C17H36FNO/c1-6-7-8-9-16(14(2)3)12-17(13-18)19(5)11-10-15(4)20/h14-17,20H,6-13H2,1-5H3/t15?,16-,17?/m0/s1
InChIKeyQXIBDNYHFRTALA-CGZBRXJRSA-N
XLogP4.27
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.48
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[[(4S)-1-fluoro-4-propan-2-ylnonan-2-yl]-methylamino]butan-2-ol with MolForge

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Related Compounds

1-(1,5,9-Trimethyl-decyl)-piperidin-4-ol
CID 44271496
1-[(4-Tert-butylcyclohexyl)methyl]-2-(fluoromethyl)piperidin-4-ol
CID 155302702
1-[[4-(2-Fluoropropan-2-yl)cyclohexyl]methyl]-2-methylpiperidin-4-ol
CID 155302745
2-(Fluoromethyl)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidin-4-ol
CID 155302874
(3R,4R)-3-fluoro-1-(6-methyltridecan-6-yl)piperidin-4-ol
CID 169806127
1-[6,10-Dimethylundecan-2-yl(2-hydroxypropyl)amino]propan-2-ol
CID 85957251
4-[Bis(11-methyldodecyl)amino]butan-2-ol
CID 18332303
1-(2-Pentylheptyl)piperidin-4-ol
CID 70599715
1-[(2-Butan-2-ylcycloheptyl)-methylamino]butan-1-ol
CID 71071110
3-[Methyl-(2-propan-2-ylcycloheptyl)amino]propan-1-ol
CID 71071137
3-[Methyl-[2-(2-methylpropyl)cyclooctyl]amino]propan-1-ol
CID 71071159
1-[Methyl-[2-(2-methylpropyl)cyclooctyl]amino]propan-1-ol
CID 71071164

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-1-fluoro-4-propan-2-ylnonan-2-yl]-methylamino]butan-2-ol?
The IUPAC name of 4-[[(4S)-1-fluoro-4-propan-2-ylnonan-2-yl]-methylamino]butan-2-ol (CID 126647640) is 4-[[(4S)-1-fluoro-4-propan-2-ylnonan-2-yl]-methylamino]butan-2-ol.
What is the SMILES notation for 4-[[(4S)-1-fluoro-4-propan-2-ylnonan-2-yl]-methylamino]butan-2-ol?
The canonical SMILES for 4-[[(4S)-1-fluoro-4-propan-2-ylnonan-2-yl]-methylamino]butan-2-ol is CCCCC[C@@H](CC(CF)N(C)CCC(C)O)C(C)C.
What is the InChIKey of 4-[[(4S)-1-fluoro-4-propan-2-ylnonan-2-yl]-methylamino]butan-2-ol?
The InChIKey is QXIBDNYHFRTALA-CGZBRXJRSA-N. The full InChI is InChI=1S/C17H36FNO/c1-6-7-8-9-16(14(2)3)12-17(13-18)19(5)11-10-15(4)20/h14-17,20H,6-13H2,1-5H3/t15?,16-,17?/m0/s1.
What are the key properties of 4-[[(4S)-1-fluoro-4-propan-2-ylnonan-2-yl]-methylamino]butan-2-ol?
4-[[(4S)-1-fluoro-4-propan-2-ylnonan-2-yl]-methylamino]butan-2-ol has a molecular weight of 289.48 g/mol, XLogP of 4.27, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-1-fluoro-4-propan-2-ylnonan-2-yl]-methylamino]butan-2-ol is sourced from PubChem (CID 126647640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).