N-[2-(2,2-difluoroethoxy)ethyl]-3-ethylsulfanylpropan-1-amine

C9H19F2NOS — CID 103083061

IUPACN-[2-(2,2-difluoroethoxy)ethyl]-3-ethylsulfanylpropan-1-amine
SMILESCCSCCCNCCOCC(F)F
InChIInChI=1S/C9H19F2NOS/c1-2-14-7-3-4-12-5-6-13-8-9(10)11/h9,12H,2-8H2,1H3
InChIKeyLCHNJKUVMROBHE-UHFFFAOYSA-N
MW227.32 g/mol
LogP2.00
Rot. Bonds10

About N-[2-(2,2-difluoroethoxy)ethyl]-3-ethylsulfanylpropan-1-amine

N-[2-(2,2-difluoroethoxy)ethyl]-3-ethylsulfanylpropan-1-amine (PubChem CID 103083061) has the molecular formula C9H19F2NOS and a molecular weight of 227.32 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethoxy)ethyl]-3-ethylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethoxy)ethyl]-3-ethylsulfanylpropan-1-amine
PubChem CID103083061
Molecular FormulaC9H19F2NOS
Molecular Weight227.32 g/mol
Exact Mass227.12
IUPAC NameN-[2-(2,2-difluoroethoxy)ethyl]-3-ethylsulfanylpropan-1-amine
SMILESCCSCCCNCCOCC(F)F
InChIInChI=1S/C9H19F2NOS/c1-2-14-7-3-4-12-5-6-13-8-9(10)11/h9,12H,2-8H2,1H3
InChIKeyLCHNJKUVMROBHE-UHFFFAOYSA-N
XLogP2.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.32
LogP ≤ 52.00
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 N-[2-(2,2-difluoroethoxy)ethyl]-3-ethylsulfanylpropan-1-amine?
The IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-3-ethylsulfanylpropan-1-amine (CID 103083061) is N-[2-(2,2-difluoroethoxy)ethyl]-3-ethylsulfanylpropan-1-amine.
What is the SMILES notation for N-[2-(2,2-difluoroethoxy)ethyl]-3-ethylsulfanylpropan-1-amine?
The canonical SMILES for N-[2-(2,2-difluoroethoxy)ethyl]-3-ethylsulfanylpropan-1-amine is CCSCCCNCCOCC(F)F.
What is the InChIKey of N-[2-(2,2-difluoroethoxy)ethyl]-3-ethylsulfanylpropan-1-amine?
The InChIKey is LCHNJKUVMROBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F2NOS/c1-2-14-7-3-4-12-5-6-13-8-9(10)11/h9,12H,2-8H2,1H3.
What are the key properties of N-[2-(2,2-difluoroethoxy)ethyl]-3-ethylsulfanylpropan-1-amine?
N-[2-(2,2-difluoroethoxy)ethyl]-3-ethylsulfanylpropan-1-amine has a molecular weight of 227.32 g/mol, XLogP of 2.00, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoroethoxy)ethyl]-3-ethylsulfanylpropan-1-amine is sourced from PubChem (CID 103083061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).