4-phenylsulfanyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine

C12H17F3N2S — CID 77220743

IUPAC4-phenylsulfanyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine
SMILESNC(CCNCC(F)(F)F)CSc1ccccc1
InChIInChI=1S/C12H17F3N2S/c13-12(14,15)9-17-7-6-10(16)8-18-11-4-2-1-3-5-11/h1-5,10,17H,6-9,16H2
InChIKeyRZBATUBDBBMLOH-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.65
Rot. Bonds7

About 4-phenylsulfanyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine

4-phenylsulfanyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine (PubChem CID 77220743) has the molecular formula C12H17F3N2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 4-phenylsulfanyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine.

Molecular Properties

Compound Name4-phenylsulfanyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine
PubChem CID77220743
Molecular FormulaC12H17F3N2S
Molecular Weight278.34 g/mol
Exact Mass278.11
IUPAC Name4-phenylsulfanyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine
SMILESNC(CCNCC(F)(F)F)CSc1ccccc1
InChIInChI=1S/C12H17F3N2S/c13-12(14,15)9-17-7-6-10(16)8-18-11-4-2-1-3-5-11/h1-5,10,17H,6-9,16H2
InChIKeyRZBATUBDBBMLOH-UHFFFAOYSA-N
XLogP2.65
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.65
H-Bond Donors ≤ 52
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 4-phenylsulfanyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine?
The IUPAC name of 4-phenylsulfanyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine (CID 77220743) is 4-phenylsulfanyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine.
What is the SMILES notation for 4-phenylsulfanyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine?
The canonical SMILES for 4-phenylsulfanyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine is NC(CCNCC(F)(F)F)CSc1ccccc1.
What is the InChIKey of 4-phenylsulfanyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine?
The InChIKey is RZBATUBDBBMLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2S/c13-12(14,15)9-17-7-6-10(16)8-18-11-4-2-1-3-5-11/h1-5,10,17H,6-9,16H2.
What are the key properties of 4-phenylsulfanyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine?
4-phenylsulfanyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine has a molecular weight of 278.34 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanyl-1-N-(2,2,2-trifluoroethyl)butane-1,3-diamine is sourced from PubChem (CID 77220743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).