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

C9H18F3NOS — CID 116615607

IUPAC3-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pentan-3-ol
SMILESCCC(O)(CC)CNCCSC(F)(F)F
InChIInChI=1S/C9H18F3NOS/c1-3-8(14,4-2)7-13-5-6-15-9(10,11)12/h13-14H,3-7H2,1-2H3
InChIKeySGBLZCZPYMYNHH-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.38
Rot. Bonds7

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

3-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pentan-3-ol (PubChem CID 116615607) has the molecular formula C9H18F3NOS and a molecular weight of 245.31 g/mol. Its IUPAC name is 3-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pentan-3-ol
PubChem CID116615607
Molecular FormulaC9H18F3NOS
Molecular Weight245.31 g/mol
Exact Mass245.11
IUPAC Name3-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pentan-3-ol
SMILESCCC(O)(CC)CNCCSC(F)(F)F
InChIInChI=1S/C9H18F3NOS/c1-3-8(14,4-2)7-13-5-6-15-9(10,11)12/h13-14H,3-7H2,1-2H3
InChIKeySGBLZCZPYMYNHH-UHFFFAOYSA-N
XLogP2.38
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.38
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

3-[(3,3,3-Trifluoropropylamino)methyl]pentan-3-ol
CID 65111054
3-[(2,2-Difluoroethylamino)methyl]pentan-3-ol
CID 65111387
1-(1,1-Difluoropropan-2-ylamino)-2-methyl-3-methylsulfanylpropan-2-ol
CID 103096917
3-[(2-Ethyl-2-methylsulfanylbutyl)amino]-1,1,1-trifluoropropan-2-ol
CID 105818156
1-(Dimethylamino)-2-methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol
CID 106147811
2,3-Dimethyl-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol
CID 106190171
2-Methyl-1-methylsulfanyl-3-(4,4,4-trifluorobutylamino)propan-2-ol
CID 106247049
2-Methyl-1-methylsulfanyl-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 106247051
2-Methyl-1-methylsulfanyl-3-[2-(trifluoromethylsulfanyl)ethylamino]propan-2-ol
CID 106247332
3-Ethyl-1-[2-(trifluoromethylsulfanyl)ethylamino]pentan-2-ol
CID 106286211
2-Methyl-1-[2-(trifluoromethylsulfanyl)ethylamino]pentan-2-ol
CID 106293157
2-Methyl-3-[2-(trifluoromethylsulfanyl)ethylamino]butan-2-ol
CID 106426816

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pentan-3-ol?
The IUPAC name of 3-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pentan-3-ol (CID 116615607) is 3-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pentan-3-ol.
What is the SMILES notation for 3-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pentan-3-ol?
The canonical SMILES for 3-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pentan-3-ol is CCC(O)(CC)CNCCSC(F)(F)F.
What is the InChIKey of 3-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pentan-3-ol?
The InChIKey is SGBLZCZPYMYNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NOS/c1-3-8(14,4-2)7-13-5-6-15-9(10,11)12/h13-14H,3-7H2,1-2H3.
What are the key properties of 3-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pentan-3-ol?
3-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]pentan-3-ol has a molecular weight of 245.31 g/mol, XLogP of 2.38, 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]methyl]pentan-3-ol is sourced from PubChem (CID 116615607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).