4,4-dimethyl-3-(4,4,5,5,5-pentafluoropentylsulfonyl)pentan-1-amine

C12H22F5NO2S — CID 123204712

IUPAC4,4-dimethyl-3-(4,4,5,5,5-pentafluoropentylsulfonyl)pentan-1-amine
SMILESCC(C)(C)C(CCN)S(=O)(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H22F5NO2S/c1-10(2,3)9(5-7-18)21(19,20)8-4-6-11(13,14)12(15,16)17/h9H,4-8,18H2,1-3H3
InChIKeyQPJSBRFGEZQAAC-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.14
Rot. Bonds7

About 4,4-dimethyl-3-(4,4,5,5,5-pentafluoropentylsulfonyl)pentan-1-amine

4,4-dimethyl-3-(4,4,5,5,5-pentafluoropentylsulfonyl)pentan-1-amine (PubChem CID 123204712) has the molecular formula C12H22F5NO2S and a molecular weight of 339.37 g/mol. Its IUPAC name is 4,4-dimethyl-3-(4,4,5,5,5-pentafluoropentylsulfonyl)pentan-1-amine.

Molecular Properties

Compound Name4,4-dimethyl-3-(4,4,5,5,5-pentafluoropentylsulfonyl)pentan-1-amine
PubChem CID123204712
Molecular FormulaC12H22F5NO2S
Molecular Weight339.37 g/mol
Exact Mass339.13
IUPAC Name4,4-dimethyl-3-(4,4,5,5,5-pentafluoropentylsulfonyl)pentan-1-amine
SMILESCC(C)(C)C(CCN)S(=O)(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H22F5NO2S/c1-10(2,3)9(5-7-18)21(19,20)8-4-6-11(13,14)12(15,16)17/h9H,4-8,18H2,1-3H3
InChIKeyQPJSBRFGEZQAAC-UHFFFAOYSA-N
XLogP3.14
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.14
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

3-(4,4,5,5,5-Pentafluoropentylsulfonyl)butan-1-amine
CID 57320744
3-Methyl-4-(3,3,4,4,4-pentafluorobutylsulfonyl)butan-1-amine
CID 142791533
3-Methyl-5-(3,3,3-trifluoropropylsulfonyl)pentan-1-amine
CID 142791534
3-Methyl-4-(3,3,3-trifluoropropylsulfonyl)butan-1-amine
CID 142791535
3-(5,5,6,6,6-Pentafluorohexylsulfonyl)butan-1-amine
CID 142791538
3-Methyl-4-(4,4,5,5,5-pentafluoropentylsulfonyl)butan-1-amine
CID 142791541
3-Methyl-4-(4,4,4-trifluorobutylsulfonyl)butan-1-amine
CID 142791542
5,5-Difluoro-3-(4,4,5,5,5-pentafluoropentylsulfonyl)pentan-1-amine
CID 142791543
3-(3,3,3-Trifluoropropylsulfonyl)pentan-1-amine
CID 142791544
(4,4-Difluoro-3-methyl-1,1-dioxothian-3-yl)methanamine
CID 105466692
N-(5-amino-2,2-dimethylpentyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 106141756
2-Fluoro-3,3-dimethyl-2-(2-propylsulfonylethyl)butan-1-amine
CID 106735945

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(4,4,5,5,5-pentafluoropentylsulfonyl)pentan-1-amine?
The IUPAC name of 4,4-dimethyl-3-(4,4,5,5,5-pentafluoropentylsulfonyl)pentan-1-amine (CID 123204712) is 4,4-dimethyl-3-(4,4,5,5,5-pentafluoropentylsulfonyl)pentan-1-amine.
What is the SMILES notation for 4,4-dimethyl-3-(4,4,5,5,5-pentafluoropentylsulfonyl)pentan-1-amine?
The canonical SMILES for 4,4-dimethyl-3-(4,4,5,5,5-pentafluoropentylsulfonyl)pentan-1-amine is CC(C)(C)C(CCN)S(=O)(=O)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of 4,4-dimethyl-3-(4,4,5,5,5-pentafluoropentylsulfonyl)pentan-1-amine?
The InChIKey is QPJSBRFGEZQAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F5NO2S/c1-10(2,3)9(5-7-18)21(19,20)8-4-6-11(13,14)12(15,16)17/h9H,4-8,18H2,1-3H3.
What are the key properties of 4,4-dimethyl-3-(4,4,5,5,5-pentafluoropentylsulfonyl)pentan-1-amine?
4,4-dimethyl-3-(4,4,5,5,5-pentafluoropentylsulfonyl)pentan-1-amine has a molecular weight of 339.37 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(4,4,5,5,5-pentafluoropentylsulfonyl)pentan-1-amine is sourced from PubChem (CID 123204712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).