3-[2-(trifluoromethylsulfanyl)ethylamino]pentan-1-ol

C8H16F3NOS — CID 116615811

IUPAC3-[2-(trifluoromethylsulfanyl)ethylamino]pentan-1-ol
SMILESCCC(CCO)NCCSC(F)(F)F
InChIInChI=1S/C8H16F3NOS/c1-2-7(3-5-13)12-4-6-14-8(9,10)11/h7,12-13H,2-6H2,1H3
InChIKeyKPRWOCFKGIIYLF-UHFFFAOYSA-N
MW231.28 g/mol
LogP1.99
Rot. Bonds7

About 3-[2-(trifluoromethylsulfanyl)ethylamino]pentan-1-ol

3-[2-(trifluoromethylsulfanyl)ethylamino]pentan-1-ol (PubChem CID 116615811) has the molecular formula C8H16F3NOS and a molecular weight of 231.28 g/mol. Its IUPAC name is 3-[2-(trifluoromethylsulfanyl)ethylamino]pentan-1-ol.

Molecular Properties

Compound Name3-[2-(trifluoromethylsulfanyl)ethylamino]pentan-1-ol
PubChem CID116615811
Molecular FormulaC8H16F3NOS
Molecular Weight231.28 g/mol
Exact Mass231.09
IUPAC Name3-[2-(trifluoromethylsulfanyl)ethylamino]pentan-1-ol
SMILESCCC(CCO)NCCSC(F)(F)F
InChIInChI=1S/C8H16F3NOS/c1-2-7(3-5-13)12-4-6-14-8(9,10)11/h7,12-13H,2-6H2,1H3
InChIKeyKPRWOCFKGIIYLF-UHFFFAOYSA-N
XLogP1.99
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(trifluoromethylsulfanyl)ethyl]pentan-3-amine
CID 115710768
3-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]butan-1-ol
CID 116615651
N-(2-tert-butylsulfanylethyl)pentan-3-amine
CID 62576921
2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoic acid
CID 116616739
2-[[(3S)-hexan-3-yl]amino]ethanol
CID 27254970
2-[[(3R)-hexan-3-yl]amino]ethanol
CID 27254966
4-[1-[2-(trifluoromethylsulfanyl)ethylamino]propyl]phenol
CID 106427128
1-chloro-3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine
CID 106180697
5-(1-hydroxypentan-3-ylamino)pentanoic acid
CID 103267708
2-(4,4,4-trifluorobutylamino)butan-1-ol
CID 115513538
1-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-2-amine
CID 107859179
N-ethyl-4-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pentan-2-amine
CID 116616698

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethylsulfanyl)ethylamino]pentan-1-ol?
The IUPAC name of 3-[2-(trifluoromethylsulfanyl)ethylamino]pentan-1-ol (CID 116615811) is 3-[2-(trifluoromethylsulfanyl)ethylamino]pentan-1-ol.
What is the SMILES notation for 3-[2-(trifluoromethylsulfanyl)ethylamino]pentan-1-ol?
The canonical SMILES for 3-[2-(trifluoromethylsulfanyl)ethylamino]pentan-1-ol is CCC(CCO)NCCSC(F)(F)F.
What is the InChIKey of 3-[2-(trifluoromethylsulfanyl)ethylamino]pentan-1-ol?
The InChIKey is KPRWOCFKGIIYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NOS/c1-2-7(3-5-13)12-4-6-14-8(9,10)11/h7,12-13H,2-6H2,1H3.
What are the key properties of 3-[2-(trifluoromethylsulfanyl)ethylamino]pentan-1-ol?
3-[2-(trifluoromethylsulfanyl)ethylamino]pentan-1-ol has a molecular weight of 231.28 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethylsulfanyl)ethylamino]pentan-1-ol is sourced from PubChem (CID 116615811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).