3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfanyl]propan-1-amine

C8H13F4NS — CID 58685144

IUPAC3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfanyl]propan-1-amine
SMILESNCCCSCC1CC(F)(F)C1(F)F
InChIInChI=1S/C8H13F4NS/c9-7(10)4-6(8(7,11)12)5-14-3-1-2-13/h6H,1-5,13H2
InChIKeyQYBLHACOTCXCIG-UHFFFAOYSA-N
MW231.26 g/mol
LogP2.36
Rot. Bonds5

About 3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfanyl]propan-1-amine

3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfanyl]propan-1-amine (PubChem CID 58685144) has the molecular formula C8H13F4NS and a molecular weight of 231.26 g/mol. Its IUPAC name is 3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfanyl]propan-1-amine
PubChem CID58685144
Molecular FormulaC8H13F4NS
Molecular Weight231.26 g/mol
Exact Mass231.07
IUPAC Name3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfanyl]propan-1-amine
SMILESNCCCSCC1CC(F)(F)C1(F)F
InChIInChI=1S/C8H13F4NS/c9-7(10)4-6(8(7,11)12)5-14-3-1-2-13/h6H,1-5,13H2
InChIKeyQYBLHACOTCXCIG-UHFFFAOYSA-N
XLogP2.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfanyl]propan-1-amine?
The IUPAC name of 3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfanyl]propan-1-amine (CID 58685144) is 3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfanyl]propan-1-amine.
What is the SMILES notation for 3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfanyl]propan-1-amine?
The canonical SMILES for 3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfanyl]propan-1-amine is NCCCSCC1CC(F)(F)C1(F)F.
What is the InChIKey of 3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfanyl]propan-1-amine?
The InChIKey is QYBLHACOTCXCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F4NS/c9-7(10)4-6(8(7,11)12)5-14-3-1-2-13/h6H,1-5,13H2.
What are the key properties of 3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfanyl]propan-1-amine?
3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfanyl]propan-1-amine has a molecular weight of 231.26 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2,3,3-tetrafluorocyclobutyl)methylsulfanyl]propan-1-amine is sourced from PubChem (CID 58685144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).