2-(3-methoxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine

C9H18F3NOS — CID 63856712

IUPAC2-(3-methoxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCOCCCSC(C)CNCC(F)(F)F
InChIInChI=1S/C9H18F3NOS/c1-8(15-5-3-4-14-2)6-13-7-9(10,11)12/h8,13H,3-7H2,1-2H3
InChIKeyCMTLGUZXFJHDHE-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.30
Rot. Bonds8

About 2-(3-methoxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine

2-(3-methoxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 63856712) has the molecular formula C9H18F3NOS and a molecular weight of 245.31 g/mol. Its IUPAC name is 2-(3-methoxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name2-(3-methoxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID63856712
Molecular FormulaC9H18F3NOS
Molecular Weight245.31 g/mol
Exact Mass245.11
IUPAC Name2-(3-methoxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCOCCCSC(C)CNCC(F)(F)F
InChIInChI=1S/C9H18F3NOS/c1-8(15-5-3-4-14-2)6-13-7-9(10,11)12/h8,13H,3-7H2,1-2H3
InChIKeyCMTLGUZXFJHDHE-UHFFFAOYSA-N
XLogP2.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.30
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 2-(3-methoxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 2-(3-methoxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 63856712) is 2-(3-methoxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 2-(3-methoxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 2-(3-methoxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine is COCCCSC(C)CNCC(F)(F)F.
What is the InChIKey of 2-(3-methoxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is CMTLGUZXFJHDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NOS/c1-8(15-5-3-4-14-2)6-13-7-9(10,11)12/h8,13H,3-7H2,1-2H3.
What are the key properties of 2-(3-methoxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
2-(3-methoxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 245.31 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 63856712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).