3-(5,5,6,6,6-pentafluorohexylsulfonyl)butan-1-amine

C10H18F5NO2S — CID 142791538

IUPAC3-(5,5,6,6,6-pentafluorohexylsulfonyl)butan-1-amine
SMILESCC(CCN)S(=O)(=O)CCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C10H18F5NO2S/c1-8(4-6-16)19(17,18)7-3-2-5-9(11,12)10(13,14)15/h8H,2-7,16H2,1H3
InChIKeyZOSQCFJCMXRKIG-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.51
Rot. Bonds8

About 3-(5,5,6,6,6-pentafluorohexylsulfonyl)butan-1-amine

3-(5,5,6,6,6-pentafluorohexylsulfonyl)butan-1-amine (PubChem CID 142791538) has the molecular formula C10H18F5NO2S and a molecular weight of 311.32 g/mol. Its IUPAC name is 3-(5,5,6,6,6-pentafluorohexylsulfonyl)butan-1-amine.

Molecular Properties

Compound Name3-(5,5,6,6,6-pentafluorohexylsulfonyl)butan-1-amine
PubChem CID142791538
Molecular FormulaC10H18F5NO2S
Molecular Weight311.32 g/mol
Exact Mass311.10
IUPAC Name3-(5,5,6,6,6-pentafluorohexylsulfonyl)butan-1-amine
SMILESCC(CCN)S(=O)(=O)CCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C10H18F5NO2S/c1-8(4-6-16)19(17,18)7-3-2-5-9(11,12)10(13,14)15/h8H,2-7,16H2,1H3
InChIKeyZOSQCFJCMXRKIG-UHFFFAOYSA-N
XLogP2.51
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.51
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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Related Compounds

N-methyl-3-[(4,4,5,5,5-pentafluoropentyl)sulphonyl]propane-1-amine
CID 15542255
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonyl)propan-1-amine
CID 20557405
3-(4,4,5,5,5-Pentafluoropentylsulfonyl)butan-1-amine
CID 57320744
4,4,4-Trifluoro-3-methylsulfonylbutan-1-amine
CID 64698266
4-(4,4-difluorocyclohexyl)sulfonyl-N-methylbutan-1-amine
CID 68001849
3-(3,3,3-Trifluoropropylsulfonyl)butan-1-amine
CID 81195047
N-Methyl-4-[(3,3,3-trifluoropropyl)sulphonyl]butane-1-amine
CID 86696823
N-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine
CID 86696829
N-methyl-3-(5,5,6,6,6-pentafluorohexylsulfonyl)propan-1-amine
CID 86696831
N-methyl-3-(5,5,5-trifluoropentylsulfonyl)propan-1-amine
CID 86696833
3-(5,5,5-Trifluoropentylsulfonyl)propan-1-amine
CID 86696841
N-methyl-3-(6,6,6-trifluorohexylsulfonyl)propan-1-amine
CID 86696843

Frequently Asked Questions

What is the IUPAC name of 3-(5,5,6,6,6-pentafluorohexylsulfonyl)butan-1-amine?
The IUPAC name of 3-(5,5,6,6,6-pentafluorohexylsulfonyl)butan-1-amine (CID 142791538) is 3-(5,5,6,6,6-pentafluorohexylsulfonyl)butan-1-amine.
What is the SMILES notation for 3-(5,5,6,6,6-pentafluorohexylsulfonyl)butan-1-amine?
The canonical SMILES for 3-(5,5,6,6,6-pentafluorohexylsulfonyl)butan-1-amine is CC(CCN)S(=O)(=O)CCCCC(F)(F)C(F)(F)F.
What is the InChIKey of 3-(5,5,6,6,6-pentafluorohexylsulfonyl)butan-1-amine?
The InChIKey is ZOSQCFJCMXRKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F5NO2S/c1-8(4-6-16)19(17,18)7-3-2-5-9(11,12)10(13,14)15/h8H,2-7,16H2,1H3.
What are the key properties of 3-(5,5,6,6,6-pentafluorohexylsulfonyl)butan-1-amine?
3-(5,5,6,6,6-pentafluorohexylsulfonyl)butan-1-amine has a molecular weight of 311.32 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5,6,6,6-pentafluorohexylsulfonyl)butan-1-amine is sourced from PubChem (CID 142791538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).