1,1,1-trifluoro-2-(3-methoxypropylsulfanyl)pentan-3-amine

C9H18F3NOS — CID 63857373

IUPAC1,1,1-trifluoro-2-(3-methoxypropylsulfanyl)pentan-3-amine
SMILESCCC(N)C(SCCCOC)C(F)(F)F
InChIInChI=1S/C9H18F3NOS/c1-3-7(13)8(9(10,11)12)15-6-4-5-14-2/h7-8H,3-6,13H2,1-2H3
InChIKeyOZLTVPABDUULDB-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.42
Rot. Bonds7

About 1,1,1-trifluoro-2-(3-methoxypropylsulfanyl)pentan-3-amine

1,1,1-trifluoro-2-(3-methoxypropylsulfanyl)pentan-3-amine (PubChem CID 63857373) has the molecular formula C9H18F3NOS and a molecular weight of 245.31 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(3-methoxypropylsulfanyl)pentan-3-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(3-methoxypropylsulfanyl)pentan-3-amine
PubChem CID63857373
Molecular FormulaC9H18F3NOS
Molecular Weight245.31 g/mol
Exact Mass245.11
IUPAC Name1,1,1-trifluoro-2-(3-methoxypropylsulfanyl)pentan-3-amine
SMILESCCC(N)C(SCCCOC)C(F)(F)F
InChIInChI=1S/C9H18F3NOS/c1-3-7(13)8(9(10,11)12)15-6-4-5-14-2/h7-8H,3-6,13H2,1-2H3
InChIKeyOZLTVPABDUULDB-UHFFFAOYSA-N
XLogP2.42
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(3-methoxypropylsulfanyl)pentan-3-amine?
The IUPAC name of 1,1,1-trifluoro-2-(3-methoxypropylsulfanyl)pentan-3-amine (CID 63857373) is 1,1,1-trifluoro-2-(3-methoxypropylsulfanyl)pentan-3-amine.
What is the SMILES notation for 1,1,1-trifluoro-2-(3-methoxypropylsulfanyl)pentan-3-amine?
The canonical SMILES for 1,1,1-trifluoro-2-(3-methoxypropylsulfanyl)pentan-3-amine is CCC(N)C(SCCCOC)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(3-methoxypropylsulfanyl)pentan-3-amine?
The InChIKey is OZLTVPABDUULDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NOS/c1-3-7(13)8(9(10,11)12)15-6-4-5-14-2/h7-8H,3-6,13H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-(3-methoxypropylsulfanyl)pentan-3-amine?
1,1,1-trifluoro-2-(3-methoxypropylsulfanyl)pentan-3-amine has a molecular weight of 245.31 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(3-methoxypropylsulfanyl)pentan-3-amine is sourced from PubChem (CID 63857373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).