1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butan-2-amine

C9H18F3NOS — CID 66229415

IUPAC1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butan-2-amine
SMILESCCC(N)CSCCCOCC(F)(F)F
InChIInChI=1S/C9H18F3NOS/c1-2-8(13)6-15-5-3-4-14-7-9(10,11)12/h8H,2-7,13H2,1H3
InChIKeyVVHGMUOOJPIASN-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.43
Rot. Bonds8

About 1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butan-2-amine

1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butan-2-amine (PubChem CID 66229415) has the molecular formula C9H18F3NOS and a molecular weight of 245.31 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butan-2-amine
PubChem CID66229415
Molecular FormulaC9H18F3NOS
Molecular Weight245.31 g/mol
Exact Mass245.11
IUPAC Name1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butan-2-amine
SMILESCCC(N)CSCCCOCC(F)(F)F
InChIInChI=1S/C9H18F3NOS/c1-2-8(13)6-15-5-3-4-14-7-9(10,11)12/h8H,2-7,13H2,1H3
InChIKeyVVHGMUOOJPIASN-UHFFFAOYSA-N
XLogP2.43
TPSA35.25 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 ≤ 52.43
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-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butan-2-amine?
The IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butan-2-amine (CID 66229415) is 1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butan-2-amine.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butan-2-amine?
The canonical SMILES for 1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butan-2-amine is CCC(N)CSCCCOCC(F)(F)F.
What is the InChIKey of 1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butan-2-amine?
The InChIKey is VVHGMUOOJPIASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NOS/c1-2-8(13)6-15-5-3-4-14-7-9(10,11)12/h8H,2-7,13H2,1H3.
What are the key properties of 1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butan-2-amine?
1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butan-2-amine has a molecular weight of 245.31 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]butan-2-amine is sourced from PubChem (CID 66229415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).