1-[[(2S)-2-methylbutyl]-(2,2,2-trifluoroethyl)amino]ethanol

C9H18F3NO — CID 138642088

IUPAC1-[[(2S)-2-methylbutyl]-(2,2,2-trifluoroethyl)amino]ethanol
SMILESCC[C@H](C)CN(CC(F)(F)F)C(C)O
InChIInChI=1S/C9H18F3NO/c1-4-7(2)5-13(8(3)14)6-9(10,11)12/h7-8,14H,4-6H2,1-3H3/t7-,8?/m0/s1
InChIKeyPJICMASONVDMRV-JAMMHHFISA-N
MW213.24 g/mol
LogP2.24
Rot. Bonds5

About 1-[[(2S)-2-methylbutyl]-(2,2,2-trifluoroethyl)amino]ethanol

1-[[(2S)-2-methylbutyl]-(2,2,2-trifluoroethyl)amino]ethanol (PubChem CID 138642088) has the molecular formula C9H18F3NO and a molecular weight of 213.24 g/mol. Its IUPAC name is 1-[[(2S)-2-methylbutyl]-(2,2,2-trifluoroethyl)amino]ethanol.

Molecular Properties

Compound Name1-[[(2S)-2-methylbutyl]-(2,2,2-trifluoroethyl)amino]ethanol
PubChem CID138642088
Molecular FormulaC9H18F3NO
Molecular Weight213.24 g/mol
Exact Mass213.13
IUPAC Name1-[[(2S)-2-methylbutyl]-(2,2,2-trifluoroethyl)amino]ethanol
SMILESCC[C@H](C)CN(CC(F)(F)F)C(C)O
InChIInChI=1S/C9H18F3NO/c1-4-7(2)5-13(8(3)14)6-9(10,11)12/h7-8,14H,4-6H2,1-3H3/t7-,8?/m0/s1
InChIKeyPJICMASONVDMRV-JAMMHHFISA-N
XLogP2.24
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(Dibutylamino)-2,2,2-trifluoroethanol
CID 10857179
3-Methyl-4-[methyl(1,1,1-trifluoropropan-2-yl)amino]butan-2-ol
CID 123294934
1-[Butyl(ethyl)amino]-4,4,4-trifluorobutan-1-ol
CID 123433567
1-[4,4-Difluoropentyl(methyl)amino]ethanol
CID 138709402
4-(Diethylamino)-3,4,4-trifluorobutan-1-ol
CID 141498604
2-[(2,2-Difluoro-3,3-dimethylbutyl)-propylamino]ethanol
CID 145226932
1-[[(2R)-2-ethyl-3,3-dimethylbutyl]-(2,2,2-trifluoroethyl)amino]ethanol
CID 156490150
3,3-Difluoro-1-methylpyrrolidine;ethane;ethanol
CID 165405847
2-[(Dimethylamino)methyl]-3,3-difluorobutan-1-ol
CID 166478687
3,3-Difluoro-2-[[methyl(propan-2-yl)amino]methyl]butan-1-ol
CID 166478752
4-[Ethyl(2-methylpropyl)amino]-1,1,1-trifluorobutan-2-ol
CID 166556670
2-[(2,3,3,4,4,4-Hexafluoro-2-methylbutyl)-methylamino]ethanol
CID 170638903

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-methylbutyl]-(2,2,2-trifluoroethyl)amino]ethanol?
The IUPAC name of 1-[[(2S)-2-methylbutyl]-(2,2,2-trifluoroethyl)amino]ethanol (CID 138642088) is 1-[[(2S)-2-methylbutyl]-(2,2,2-trifluoroethyl)amino]ethanol.
What is the SMILES notation for 1-[[(2S)-2-methylbutyl]-(2,2,2-trifluoroethyl)amino]ethanol?
The canonical SMILES for 1-[[(2S)-2-methylbutyl]-(2,2,2-trifluoroethyl)amino]ethanol is CC[C@H](C)CN(CC(F)(F)F)C(C)O.
What is the InChIKey of 1-[[(2S)-2-methylbutyl]-(2,2,2-trifluoroethyl)amino]ethanol?
The InChIKey is PJICMASONVDMRV-JAMMHHFISA-N. The full InChI is InChI=1S/C9H18F3NO/c1-4-7(2)5-13(8(3)14)6-9(10,11)12/h7-8,14H,4-6H2,1-3H3/t7-,8?/m0/s1.
What are the key properties of 1-[[(2S)-2-methylbutyl]-(2,2,2-trifluoroethyl)amino]ethanol?
1-[[(2S)-2-methylbutyl]-(2,2,2-trifluoroethyl)amino]ethanol has a molecular weight of 213.24 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-methylbutyl]-(2,2,2-trifluoroethyl)amino]ethanol is sourced from PubChem (CID 138642088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).