4-(2,2,2-trifluoroethylsulfanyl)butan-2-amine

C6H12F3NS — CID 66235099

IUPAC4-(2,2,2-trifluoroethylsulfanyl)butan-2-amine
SMILESCC(N)CCSCC(F)(F)F
InChIInChI=1S/C6H12F3NS/c1-5(10)2-3-11-4-6(7,8)9/h5H,2-4,10H2,1H3
InChIKeyVLAYUCPEDTYJKE-UHFFFAOYSA-N
MW187.23 g/mol
LogP2.02
Rot. Bonds4

About 4-(2,2,2-trifluoroethylsulfanyl)butan-2-amine

4-(2,2,2-trifluoroethylsulfanyl)butan-2-amine (PubChem CID 66235099) has the molecular formula C6H12F3NS and a molecular weight of 187.23 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethylsulfanyl)butan-2-amine.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethylsulfanyl)butan-2-amine
PubChem CID66235099
Molecular FormulaC6H12F3NS
Molecular Weight187.23 g/mol
Exact Mass187.06
IUPAC Name4-(2,2,2-trifluoroethylsulfanyl)butan-2-amine
SMILESCC(N)CCSCC(F)(F)F
InChIInChI=1S/C6H12F3NS/c1-5(10)2-3-11-4-6(7,8)9/h5H,2-4,10H2,1H3
InChIKeyVLAYUCPEDTYJKE-UHFFFAOYSA-N
XLogP2.02
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.23
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2,2,2-trifluoroethylsulfanyl)butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethylsulfanyl)butan-2-amine?
The IUPAC name of 4-(2,2,2-trifluoroethylsulfanyl)butan-2-amine (CID 66235099) is 4-(2,2,2-trifluoroethylsulfanyl)butan-2-amine.
What is the SMILES notation for 4-(2,2,2-trifluoroethylsulfanyl)butan-2-amine?
The canonical SMILES for 4-(2,2,2-trifluoroethylsulfanyl)butan-2-amine is CC(N)CCSCC(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethylsulfanyl)butan-2-amine?
The InChIKey is VLAYUCPEDTYJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NS/c1-5(10)2-3-11-4-6(7,8)9/h5H,2-4,10H2,1H3.
What are the key properties of 4-(2,2,2-trifluoroethylsulfanyl)butan-2-amine?
4-(2,2,2-trifluoroethylsulfanyl)butan-2-amine has a molecular weight of 187.23 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethylsulfanyl)butan-2-amine is sourced from PubChem (CID 66235099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).