(3S)-2-(4,4,4-trifluorobutylamino)hexan-3-ol

C10H20F3NO — CID 146647597

IUPAC(3S)-2-(4,4,4-trifluorobutylamino)hexan-3-ol
SMILESCCC[C@H](O)C(C)NCCCC(F)(F)F
InChIInChI=1S/C10H20F3NO/c1-3-5-9(15)8(2)14-7-4-6-10(11,12)13/h8-9,14-15H,3-7H2,1-2H3/t8?,9-/m0/s1
InChIKeyHLGCLVPIYZADFI-GKAPJAKFSA-N
MW227.27 g/mol
LogP2.47
Rot. Bonds7

About (3S)-2-(4,4,4-trifluorobutylamino)hexan-3-ol

(3S)-2-(4,4,4-trifluorobutylamino)hexan-3-ol (PubChem CID 146647597) has the molecular formula C10H20F3NO and a molecular weight of 227.27 g/mol. Its IUPAC name is (3S)-2-(4,4,4-trifluorobutylamino)hexan-3-ol.

Molecular Properties

Compound Name(3S)-2-(4,4,4-trifluorobutylamino)hexan-3-ol
PubChem CID146647597
Molecular FormulaC10H20F3NO
Molecular Weight227.27 g/mol
Exact Mass227.15
IUPAC Name(3S)-2-(4,4,4-trifluorobutylamino)hexan-3-ol
SMILESCCC[C@H](O)C(C)NCCCC(F)(F)F
InChIInChI=1S/C10H20F3NO/c1-3-5-9(15)8(2)14-7-4-6-10(11,12)13/h8-9,14-15H,3-7H2,1-2H3/t8?,9-/m0/s1
InChIKeyHLGCLVPIYZADFI-GKAPJAKFSA-N
XLogP2.47
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 3454746
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CID 138396357
rac-(2R,3R)-2-(trifluoromethyl)piperidin-3-ol hydrochloride
CID 145874258
1-(Cyclohexylamino)pentan-2-ol
CID 67858729
3-(Cyclopentylamino)-1,1,1-trifluoropropan-2-ol
CID 2768009
3-(Cycloheptylamino)-1,1,1-trifluoropropan-2-ol
CID 3852053
(2S)-3-(cycloheptylamino)-1,1,1-trifluoropropan-2-ol
CID 40550402
2,2,2-trifluoro-1-[(2S)-pyrrolidin-2-yl]ethanol
CID 18642600
2,2,2-Trifluoro-1-pyrrolidin-2-ylethanol
CID 22150432
rel-(1S)-2,2,2-trifluoro-1-[(2R)-pyrrolidin-2-yl]ethanol
CID 52493340
(S)-1-((S)-2-Pyrrolidinyl)-2,2,2-trifluoroethanol
CID 52493342
(R)-2,2,2-Trifluoro-1-((S)-pyrrolidin-2-yl)ethan-1-ol
CID 52493346

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4,4,4-trifluorobutylamino)hexan-3-ol?
The IUPAC name of (3S)-2-(4,4,4-trifluorobutylamino)hexan-3-ol (CID 146647597) is (3S)-2-(4,4,4-trifluorobutylamino)hexan-3-ol.
What is the SMILES notation for (3S)-2-(4,4,4-trifluorobutylamino)hexan-3-ol?
The canonical SMILES for (3S)-2-(4,4,4-trifluorobutylamino)hexan-3-ol is CCC[C@H](O)C(C)NCCCC(F)(F)F.
What is the InChIKey of (3S)-2-(4,4,4-trifluorobutylamino)hexan-3-ol?
The InChIKey is HLGCLVPIYZADFI-GKAPJAKFSA-N. The full InChI is InChI=1S/C10H20F3NO/c1-3-5-9(15)8(2)14-7-4-6-10(11,12)13/h8-9,14-15H,3-7H2,1-2H3/t8?,9-/m0/s1.
What are the key properties of (3S)-2-(4,4,4-trifluorobutylamino)hexan-3-ol?
(3S)-2-(4,4,4-trifluorobutylamino)hexan-3-ol has a molecular weight of 227.27 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4,4,4-trifluorobutylamino)hexan-3-ol is sourced from PubChem (CID 146647597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).