N-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine

C9H16F5NO2S — CID 86696829

IUPACN-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine
SMILESCNCCCCS(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H16F5NO2S/c1-15-5-2-3-6-18(16,17)7-4-8(10,11)9(12,13)14/h15H,2-7H2,1H3
InChIKeyBCETWXBQKYULKX-UHFFFAOYSA-N
MW297.29 g/mol
LogP1.99
Rot. Bonds8

About N-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine

N-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine (PubChem CID 86696829) has the molecular formula C9H16F5NO2S and a molecular weight of 297.29 g/mol. Its IUPAC name is N-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine.

Molecular Properties

Compound NameN-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine
PubChem CID86696829
Molecular FormulaC9H16F5NO2S
Molecular Weight297.29 g/mol
Exact Mass297.08
IUPAC NameN-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine
SMILESCNCCCCS(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H16F5NO2S/c1-15-5-2-3-6-18(16,17)7-4-8(10,11)9(12,13)14/h15H,2-7H2,1H3
InChIKeyBCETWXBQKYULKX-UHFFFAOYSA-N
XLogP1.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine?
The IUPAC name of N-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine (CID 86696829) is N-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine.
What is the SMILES notation for N-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine?
The canonical SMILES for N-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine is CNCCCCS(=O)(=O)CCC(F)(F)C(F)(F)F.
What is the InChIKey of N-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine?
The InChIKey is BCETWXBQKYULKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F5NO2S/c1-15-5-2-3-6-18(16,17)7-4-8(10,11)9(12,13)14/h15H,2-7H2,1H3.
What are the key properties of N-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine?
N-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine has a molecular weight of 297.29 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine is sourced from PubChem (CID 86696829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).