N-methyl-1-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine

C9H16F5NS — CID 87922050

IUPACN-methyl-1-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine
SMILESCCC(NC)SCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H16F5NS/c1-3-7(15-2)16-6-4-5-8(10,11)9(12,13)14/h7,15H,3-6H2,1-2H3
InChIKeySRTIHABPJRSBMQ-UHFFFAOYSA-N
MW265.29 g/mol
LogP3.65
Rot. Bonds7

About N-methyl-1-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine

N-methyl-1-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine (PubChem CID 87922050) has the molecular formula C9H16F5NS and a molecular weight of 265.29 g/mol. Its IUPAC name is N-methyl-1-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine.

Molecular Properties

Compound NameN-methyl-1-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine
PubChem CID87922050
Molecular FormulaC9H16F5NS
Molecular Weight265.29 g/mol
Exact Mass265.09
IUPAC NameN-methyl-1-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine
SMILESCCC(NC)SCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H16F5NS/c1-3-7(15-2)16-6-4-5-8(10,11)9(12,13)14/h7,15H,3-6H2,1-2H3
InChIKeySRTIHABPJRSBMQ-UHFFFAOYSA-N
XLogP3.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine?
The IUPAC name of N-methyl-1-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine (CID 87922050) is N-methyl-1-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine.
What is the SMILES notation for N-methyl-1-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine?
The canonical SMILES for N-methyl-1-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine is CCC(NC)SCCCC(F)(F)C(F)(F)F.
What is the InChIKey of N-methyl-1-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine?
The InChIKey is SRTIHABPJRSBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F5NS/c1-3-7(15-2)16-6-4-5-8(10,11)9(12,13)14/h7,15H,3-6H2,1-2H3.
What are the key properties of N-methyl-1-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine?
N-methyl-1-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine has a molecular weight of 265.29 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4,4,5,5,5-pentafluoropentylsulfanyl)propan-1-amine is sourced from PubChem (CID 87922050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).