3-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexan-1-ol

C12H17F3N2OS — CID 114370114

IUPAC3-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexan-1-ol
SMILESCCCC(N)C(CO)Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H17F3N2OS/c1-2-3-9(16)10(7-18)19-11-5-4-8(6-17-11)12(13,14)15/h4-6,9-10,18H,2-3,7,16H2,1H3
InChIKeyWVNJBEPOKKHKEI-UHFFFAOYSA-N
MW294.34 g/mol
LogP2.68
Rot. Bonds6

About 3-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexan-1-ol

3-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexan-1-ol (PubChem CID 114370114) has the molecular formula C12H17F3N2OS and a molecular weight of 294.34 g/mol. Its IUPAC name is 3-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexan-1-ol.

Molecular Properties

Compound Name3-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexan-1-ol
PubChem CID114370114
Molecular FormulaC12H17F3N2OS
Molecular Weight294.34 g/mol
Exact Mass294.10
IUPAC Name3-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexan-1-ol
SMILESCCCC(N)C(CO)Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H17F3N2OS/c1-2-3-9(16)10(7-18)19-11-5-4-8(6-17-11)12(13,14)15/h4-6,9-10,18H,2-3,7,16H2,1H3
InChIKeyWVNJBEPOKKHKEI-UHFFFAOYSA-N
XLogP2.68
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexan-1-ol?
The IUPAC name of 3-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexan-1-ol (CID 114370114) is 3-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexan-1-ol.
What is the SMILES notation for 3-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexan-1-ol?
The canonical SMILES for 3-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexan-1-ol is CCCC(N)C(CO)Sc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexan-1-ol?
The InChIKey is WVNJBEPOKKHKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2OS/c1-2-3-9(16)10(7-18)19-11-5-4-8(6-17-11)12(13,14)15/h4-6,9-10,18H,2-3,7,16H2,1H3.
What are the key properties of 3-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexan-1-ol?
3-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexan-1-ol has a molecular weight of 294.34 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]hexan-1-ol is sourced from PubChem (CID 114370114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).