2,2-difluoro-3-[[(2R)-5-(triethyl-λ4-sulfanyl)pent-4-yn-2-yl]amino]propan-1-ol

C14H27F2NOS — CID 166930499

IUPAC2,2-difluoro-3-[[(2R)-5-(triethyl-λ4-sulfanyl)pent-4-yn-2-yl]amino]propan-1-ol
SMILESCCS(C#CC[C@@H](C)NCC(F)(F)CO)(CC)CC
InChIInChI=1S/C14H27F2NOS/c1-5-19(6-2,7-3)10-8-9-13(4)17-11-14(15,16)12-18/h13,17-18H,5-7,9,11-12H2,1-4H3/t13-/m1/s1
InChIKeyBEHOPUBVHYDXSA-CYBMUJFWSA-N
MW295.44 g/mol
LogP2.81
Rot. Bonds8

About 2,2-difluoro-3-[[(2R)-5-(triethyl-λ4-sulfanyl)pent-4-yn-2-yl]amino]propan-1-ol

2,2-difluoro-3-[[(2R)-5-(triethyl-λ4-sulfanyl)pent-4-yn-2-yl]amino]propan-1-ol (PubChem CID 166930499) has the molecular formula C14H27F2NOS and a molecular weight of 295.44 g/mol. Its IUPAC name is 2,2-difluoro-3-[[(2R)-5-(triethyl-λ4-sulfanyl)pent-4-yn-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[[(2R)-5-(triethyl-λ4-sulfanyl)pent-4-yn-2-yl]amino]propan-1-ol
PubChem CID166930499
Molecular FormulaC14H27F2NOS
Molecular Weight295.44 g/mol
Exact Mass295.18
IUPAC Name2,2-difluoro-3-[[(2R)-5-(triethyl-λ4-sulfanyl)pent-4-yn-2-yl]amino]propan-1-ol
SMILESCCS(C#CC[C@@H](C)NCC(F)(F)CO)(CC)CC
InChIInChI=1S/C14H27F2NOS/c1-5-19(6-2,7-3)10-8-9-13(4)17-11-14(15,16)12-18/h13,17-18H,5-7,9,11-12H2,1-4H3/t13-/m1/s1
InChIKeyBEHOPUBVHYDXSA-CYBMUJFWSA-N
XLogP2.81
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.44
LogP ≤ 52.81
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 2,2-difluoro-3-[[(2R)-5-(triethyl-λ4-sulfanyl)pent-4-yn-2-yl]amino]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[[(2R)-5-(triethyl-λ4-sulfanyl)pent-4-yn-2-yl]amino]propan-1-ol (CID 166930499) is 2,2-difluoro-3-[[(2R)-5-(triethyl-λ4-sulfanyl)pent-4-yn-2-yl]amino]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[[(2R)-5-(triethyl-λ4-sulfanyl)pent-4-yn-2-yl]amino]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[[(2R)-5-(triethyl-λ4-sulfanyl)pent-4-yn-2-yl]amino]propan-1-ol is CCS(C#CC[C@@H](C)NCC(F)(F)CO)(CC)CC.
What is the InChIKey of 2,2-difluoro-3-[[(2R)-5-(triethyl-λ4-sulfanyl)pent-4-yn-2-yl]amino]propan-1-ol?
The InChIKey is BEHOPUBVHYDXSA-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H27F2NOS/c1-5-19(6-2,7-3)10-8-9-13(4)17-11-14(15,16)12-18/h13,17-18H,5-7,9,11-12H2,1-4H3/t13-/m1/s1.
What are the key properties of 2,2-difluoro-3-[[(2R)-5-(triethyl-λ4-sulfanyl)pent-4-yn-2-yl]amino]propan-1-ol?
2,2-difluoro-3-[[(2R)-5-(triethyl-λ4-sulfanyl)pent-4-yn-2-yl]amino]propan-1-ol has a molecular weight of 295.44 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[[(2R)-5-(triethyl-λ4-sulfanyl)pent-4-yn-2-yl]amino]propan-1-ol is sourced from PubChem (CID 166930499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).