3-(6,6-difluorohexylsulfonyl)-N-methylpropan-1-amine

C10H21F2NO2S — CID 123753527

IUPAC3-(6,6-difluorohexylsulfonyl)-N-methylpropan-1-amine
SMILESCNCCCS(=O)(=O)CCCCCC(F)F
InChIInChI=1S/C10H21F2NO2S/c1-13-7-5-9-16(14,15)8-4-2-3-6-10(11)12/h10,13H,2-9H2,1H3
InChIKeyQBFQOPZRXJCYGQ-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.84
Rot. Bonds10

About 3-(6,6-difluorohexylsulfonyl)-N-methylpropan-1-amine

3-(6,6-difluorohexylsulfonyl)-N-methylpropan-1-amine (PubChem CID 123753527) has the molecular formula C10H21F2NO2S and a molecular weight of 257.35 g/mol. Its IUPAC name is 3-(6,6-difluorohexylsulfonyl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(6,6-difluorohexylsulfonyl)-N-methylpropan-1-amine
PubChem CID123753527
Molecular FormulaC10H21F2NO2S
Molecular Weight257.35 g/mol
Exact Mass257.13
IUPAC Name3-(6,6-difluorohexylsulfonyl)-N-methylpropan-1-amine
SMILESCNCCCS(=O)(=O)CCCCCC(F)F
InChIInChI=1S/C10H21F2NO2S/c1-13-7-5-9-16(14,15)8-4-2-3-6-10(11)12/h10,13H,2-9H2,1H3
InChIKeyQBFQOPZRXJCYGQ-UHFFFAOYSA-N
XLogP1.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6,6-difluorohexylsulfonyl)-N-methylpropan-1-amine?
The IUPAC name of 3-(6,6-difluorohexylsulfonyl)-N-methylpropan-1-amine (CID 123753527) is 3-(6,6-difluorohexylsulfonyl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(6,6-difluorohexylsulfonyl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(6,6-difluorohexylsulfonyl)-N-methylpropan-1-amine is CNCCCS(=O)(=O)CCCCCC(F)F.
What is the InChIKey of 3-(6,6-difluorohexylsulfonyl)-N-methylpropan-1-amine?
The InChIKey is QBFQOPZRXJCYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21F2NO2S/c1-13-7-5-9-16(14,15)8-4-2-3-6-10(11)12/h10,13H,2-9H2,1H3.
What are the key properties of 3-(6,6-difluorohexylsulfonyl)-N-methylpropan-1-amine?
3-(6,6-difluorohexylsulfonyl)-N-methylpropan-1-amine has a molecular weight of 257.35 g/mol, XLogP of 1.84, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,6-difluorohexylsulfonyl)-N-methylpropan-1-amine is sourced from PubChem (CID 123753527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).