3,3,4,4,4-pentafluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butan-1-amine

C8H9F5N2OS — CID 165439254

IUPAC3,3,4,4,4-pentafluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butan-1-amine
SMILESCc1coc(SC(CN)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C8H9F5N2OS/c1-4-3-16-6(15-4)17-5(2-14)7(9,10)8(11,12)13/h3,5H,2,14H2,1H3
InChIKeyKPKJWBDTGYYVHX-UHFFFAOYSA-N
MW276.23 g/mol
LogP2.60
Rot. Bonds4

About 3,3,4,4,4-pentafluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butan-1-amine

3,3,4,4,4-pentafluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butan-1-amine (PubChem CID 165439254) has the molecular formula C8H9F5N2OS and a molecular weight of 276.23 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butan-1-amine.

Molecular Properties

Compound Name3,3,4,4,4-pentafluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butan-1-amine
PubChem CID165439254
Molecular FormulaC8H9F5N2OS
Molecular Weight276.23 g/mol
Exact Mass276.04
IUPAC Name3,3,4,4,4-pentafluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butan-1-amine
SMILESCc1coc(SC(CN)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C8H9F5N2OS/c1-4-3-16-6(15-4)17-5(2-14)7(9,10)8(11,12)13/h3,5H,2,14H2,1H3
InChIKeyKPKJWBDTGYYVHX-UHFFFAOYSA-N
XLogP2.60
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,3,4,4,4-pentafluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butan-1-amine with MolForge

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

Launch Full Analysis

Related Compounds

4-Methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole
CID 12993962
4-Methylthiomethyl-2-(3,4,4-trifluoro-3-butenylthio)oxazole
CID 12993973
2-(4,4-Difluorobut-3-enylsulfanyl)-4-(trifluoromethyl)-1,3-oxazole
CID 21850560
2-(4,4-Difluorobut-3-enylsulfanyl)-4-methyl-1,3-oxazole
CID 21850590
4,4,4-Trifluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butan-2-amine
CID 106921975
3,3,3-Trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propan-1-amine
CID 106922014
1,1,1-Trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pentan-3-amine
CID 106922139
3,3,3-Trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanenitrile
CID 106922525
3,3,3-trifluoro-N'-hydroxy-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanimidamide
CID 106922715
3,3,3-Trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanimidamide
CID 106922916
1,1,1-Trifluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propan-2-ol
CID 106923618
4,4,4-Trifluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butan-1-amine
CID 106923846

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,4-pentafluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butan-1-amine?
The IUPAC name of 3,3,4,4,4-pentafluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butan-1-amine (CID 165439254) is 3,3,4,4,4-pentafluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butan-1-amine.
What is the SMILES notation for 3,3,4,4,4-pentafluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butan-1-amine?
The canonical SMILES for 3,3,4,4,4-pentafluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butan-1-amine is Cc1coc(SC(CN)C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 3,3,4,4,4-pentafluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butan-1-amine?
The InChIKey is KPKJWBDTGYYVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F5N2OS/c1-4-3-16-6(15-4)17-5(2-14)7(9,10)8(11,12)13/h3,5H,2,14H2,1H3.
What are the key properties of 3,3,4,4,4-pentafluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butan-1-amine?
3,3,4,4,4-pentafluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butan-1-amine has a molecular weight of 276.23 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butan-1-amine is sourced from PubChem (CID 165439254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).