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

C9H16F5NO2S — CID 142791533

IUPAC3-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine
SMILESCC(CCN)CS(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H16F5NO2S/c1-7(2-4-15)6-18(16,17)5-3-8(10,11)9(12,13)14/h7H,2-6,15H2,1H3
InChIKeyLTFXITZFQJVXTE-UHFFFAOYSA-N
MW297.29 g/mol
LogP1.97
Rot. Bonds7

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

3-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine (PubChem CID 142791533) has the molecular formula C9H16F5NO2S and a molecular weight of 297.29 g/mol. Its IUPAC name is 3-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine
PubChem CID142791533
Molecular FormulaC9H16F5NO2S
Molecular Weight297.29 g/mol
Exact Mass297.08
IUPAC Name3-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine
SMILESCC(CCN)CS(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H16F5NO2S/c1-7(2-4-15)6-18(16,17)5-3-8(10,11)9(12,13)14/h7H,2-6,15H2,1H3
InChIKeyLTFXITZFQJVXTE-UHFFFAOYSA-N
XLogP1.97
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Methyl-4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonyl]butan-1-amine
CID 86696847
3-(4,4,5,5,5-Pentafluoropentylsulfonyl)butan-1-amine
CID 57320744
3-[(2,2,3,3-Tetrafluorocyclobutyl)methylsulfonyl]propan-1-amine
CID 58684090
3-(3,3,3-Trifluoropropylsulfonyl)butan-1-amine
CID 81195047
N-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine
CID 86696829
4-(4,4,4-Trifluorobutylsulfonyl)butan-1-amine
CID 86696846
N-methyl-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylpropan-1-amine
CID 86696849
2-Methyl-2-(4,4,4-trifluorobutylsulfonyl)propan-1-amine
CID 87112802
4-(3,3,4,4,4-Pentafluorobutylsulfonyl)butan-2-amine
CID 89614843
5-(4,4,4-Trifluorobutylsulfonyl)pentan-2-amine
CID 89615044
5-(3,3,3-Trifluoropropylsulfonyl)pentan-2-amine
CID 89615237
4-(4,4,4-Trifluorobutylsulfonyl)butan-2-amine
CID 89615271

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine?
The IUPAC name of 3-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine (CID 142791533) is 3-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine.
What is the SMILES notation for 3-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine?
The canonical SMILES for 3-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine is CC(CCN)CS(=O)(=O)CCC(F)(F)C(F)(F)F.
What is the InChIKey of 3-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine?
The InChIKey is LTFXITZFQJVXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F5NO2S/c1-7(2-4-15)6-18(16,17)5-3-8(10,11)9(12,13)14/h7H,2-6,15H2,1H3.
What are the key properties of 3-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine?
3-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine has a molecular weight of 297.29 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine is sourced from PubChem (CID 142791533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).