4,4,4-trifluoro-3-pentylsulfinylbutan-1-amine

C9H18F3NOS — CID 107766852

IUPAC4,4,4-trifluoro-3-pentylsulfinylbutan-1-amine
SMILESCCCCCS(=O)C(CCN)C(F)(F)F
InChIInChI=1S/C9H18F3NOS/c1-2-3-4-7-15(14)8(5-6-13)9(10,11)12/h8H,2-7,13H2,1H3
InChIKeyRVLILIWRKZMWGA-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.20
Rot. Bonds7

About 4,4,4-trifluoro-3-pentylsulfinylbutan-1-amine

4,4,4-trifluoro-3-pentylsulfinylbutan-1-amine (PubChem CID 107766852) has the molecular formula C9H18F3NOS and a molecular weight of 245.31 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-pentylsulfinylbutan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-pentylsulfinylbutan-1-amine
PubChem CID107766852
Molecular FormulaC9H18F3NOS
Molecular Weight245.31 g/mol
Exact Mass245.11
IUPAC Name4,4,4-trifluoro-3-pentylsulfinylbutan-1-amine
SMILESCCCCCS(=O)C(CCN)C(F)(F)F
InChIInChI=1S/C9H18F3NOS/c1-2-3-4-7-15(14)8(5-6-13)9(10,11)12/h8H,2-7,13H2,1H3
InChIKeyRVLILIWRKZMWGA-UHFFFAOYSA-N
XLogP2.20
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-[(RS)(4,4,5,5,5-pentafluoropentyl)sulphinyl]propane-1-amine
CID 22671175
3-(4,4,5,5,5-Pentafluoropentylsulfanyl)butan-1-amine
CID 57306823
3-(4,4,5,5,5-Pentafluoropentylsulfonyl)butan-1-amine
CID 57320744
3-(3,3,3-Trifluoropropylsulfinyl)propan-1-amine
CID 58684096
3-(2,2,2-Trifluoroethylsulfinyl)propan-1-amine
CID 58684156
3-(4,4,4-Trifluorobutylsulfinyl)propan-1-amine
CID 58684519
2-(4,4,4-Trifluorobutylsulfinyl)ethanamine
CID 58684777
3-(2,2-Difluoroethylsulfinyl)propan-1-amine
CID 58684917
2-(3,3,3-Trifluoropropylsulfinyl)ethanamine
CID 81176381
4-(3,3,3-Trifluoropropylsulfinyl)butan-2-amine
CID 81194779
3-(3,3,3-Trifluoropropylsulfonyl)butan-1-amine
CID 81195047
3-(5,5,5-Trifluoropentylsulfonyl)propan-1-amine
CID 86696841

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-pentylsulfinylbutan-1-amine?
The IUPAC name of 4,4,4-trifluoro-3-pentylsulfinylbutan-1-amine (CID 107766852) is 4,4,4-trifluoro-3-pentylsulfinylbutan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-pentylsulfinylbutan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-3-pentylsulfinylbutan-1-amine is CCCCCS(=O)C(CCN)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-pentylsulfinylbutan-1-amine?
The InChIKey is RVLILIWRKZMWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NOS/c1-2-3-4-7-15(14)8(5-6-13)9(10,11)12/h8H,2-7,13H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-pentylsulfinylbutan-1-amine?
4,4,4-trifluoro-3-pentylsulfinylbutan-1-amine has a molecular weight of 245.31 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-pentylsulfinylbutan-1-amine is sourced from PubChem (CID 107766852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).