4,4,4-trifluoro-3-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]butane-2-thiol

C14H28F3NO2S — CID 163657404

IUPAC4,4,4-trifluoro-3-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]butane-2-thiol
SMILESCC(C)CCCOCCOCCNC(C(C)S)C(F)(F)F
InChIInChI=1S/C14H28F3NO2S/c1-11(2)5-4-7-19-9-10-20-8-6-18-13(12(3)21)14(15,16)17/h11-13,18,21H,4-10H2,1-3H3
InChIKeyIRLIBLXTANQEKQ-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.29
Rot. Bonds12

About 4,4,4-trifluoro-3-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]butane-2-thiol

4,4,4-trifluoro-3-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]butane-2-thiol (PubChem CID 163657404) has the molecular formula C14H28F3NO2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]butane-2-thiol.

Molecular Properties

Compound Name4,4,4-trifluoro-3-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]butane-2-thiol
PubChem CID163657404
Molecular FormulaC14H28F3NO2S
Molecular Weight331.44 g/mol
Exact Mass331.18
IUPAC Name4,4,4-trifluoro-3-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]butane-2-thiol
SMILESCC(C)CCCOCCOCCNC(C(C)S)C(F)(F)F
InChIInChI=1S/C14H28F3NO2S/c1-11(2)5-4-7-19-9-10-20-8-6-18-13(12(3)21)14(15,16)17/h11-13,18,21H,4-10H2,1-3H3
InChIKeyIRLIBLXTANQEKQ-UHFFFAOYSA-N
XLogP3.29
TPSA30.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine
CID 141688309
1,1,1-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine
CID 155459777
molecular hydrogen;1,1,1-trifluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine
CID 158718751
methane;1,1,1-trifluoro-3-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]butan-2-amine
CID 159903328
2,2,2-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-methylsulfanylethanamine
CID 163784688
1,1,1-trifluoro-3-methyl-N-[2-(2-pentoxyethoxy)ethyl]butan-2-amine
CID 164557531
1,1,1-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]propan-2-amine
CID 166800801
molecular hydrogen;1,1,1-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]propan-2-amine
CID 169214058
1-[2-[2-(4-Methylpentoxy)ethoxy]ethylamino]propane-2-thiol
CID 138727609
1-[2-[2-[2-[2-(4-Methylpentoxy)ethoxy]ethoxy]ethoxy]ethylamino]propane-2-thiol
CID 155459787
1-[2-[2-(4-Methylpentoxy)ethoxy]ethylamino]ethanethiol
CID 166733372
(2S)-5-[2-[2-[(1-propan-2-ylcyclopropyl)amino]ethoxy]ethoxy]pentane-2-thiol
CID 167191758

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]butane-2-thiol?
The IUPAC name of 4,4,4-trifluoro-3-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]butane-2-thiol (CID 163657404) is 4,4,4-trifluoro-3-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]butane-2-thiol.
What is the SMILES notation for 4,4,4-trifluoro-3-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]butane-2-thiol?
The canonical SMILES for 4,4,4-trifluoro-3-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]butane-2-thiol is CC(C)CCCOCCOCCNC(C(C)S)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]butane-2-thiol?
The InChIKey is IRLIBLXTANQEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3NO2S/c1-11(2)5-4-7-19-9-10-20-8-6-18-13(12(3)21)14(15,16)17/h11-13,18,21H,4-10H2,1-3H3.
What are the key properties of 4,4,4-trifluoro-3-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]butane-2-thiol?
4,4,4-trifluoro-3-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]butane-2-thiol has a molecular weight of 331.44 g/mol, XLogP of 3.29, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-[2-[2-(4-methylpentoxy)ethoxy]ethylamino]butane-2-thiol is sourced from PubChem (CID 163657404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).