chloromethane;4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine

C17H29ClF9NO2S — CID 123372385

IUPACchloromethane;4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine
SMILESCCl.CN(C)CCCCS(=O)(=O)CCC(F)(F)CC(CC(C)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H26F9NO2S.CH3Cl/c1-13(17,16(23,24)25)10-12(15(20,21)22)11-14(18,19)6-9-29(27,28)8-5-4-7-26(2)3;1-2/h12H,4-11H2,1-3H3;1H3
InChIKeyQBYROGMWGNUMBN-UHFFFAOYSA-N
MW517.93 g/mol
LogP5.87
Rot. Bonds12

About chloromethane;4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine

chloromethane;4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine (PubChem CID 123372385) has the molecular formula C17H29ClF9NO2S and a molecular weight of 517.93 g/mol. Its IUPAC name is chloromethane;4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Namechloromethane;4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine
PubChem CID123372385
Molecular FormulaC17H29ClF9NO2S
Molecular Weight517.93 g/mol
Exact Mass517.15
IUPAC Namechloromethane;4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine
SMILESCCl.CN(C)CCCCS(=O)(=O)CCC(F)(F)CC(CC(C)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H26F9NO2S.CH3Cl/c1-13(17,16(23,24)25)10-12(15(20,21)22)11-14(18,19)6-9-29(27,28)8-5-4-7-26(2)3;1-2/h12H,4-11H2,1-3H3;1H3
InChIKeyQBYROGMWGNUMBN-UHFFFAOYSA-N
XLogP5.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.93
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Trimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylbutyl]azanium
CID 58419002
4-[3,3,7,8,8,8-Hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylbutyl-trimethylazanium
CID 58419020
Trimethyl-[3-[8,8,8-trifluoro-7,7-dimethyl-5-(trifluoromethyl)octyl]sulfonylpropyl]azanium
CID 58419041
4-[5,5,7,8,8,8-hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine
CID 58419043
4-[5,5,7,8,8,8-Hexafluoro-7-methyl-3-(trifluoromethyl)octyl]sulfonylbutyl-trimethylazanium
CID 58419057
Trimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-3-(trifluoromethyl)octyl]sulfonylbutyl]azanium
CID 58419074
4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine
CID 58419095
N,N-dimethyl-4-[7,8,8,8-tetrafluoro-7-(trifluoromethyl)octyl]sulfonylbutan-1-amine
CID 123537470
N,N-dimethylbutan-1-amine;1,1,1,2,2,6,7,7,7-nonafluoro-4-(2-methylsulfonylethyl)-6-(trifluoromethyl)heptane
CID 143403466
Trimethyl-[4-[8,8,8-trifluoro-7,7-dimethyl-3-(trifluoromethyl)octyl]sulfonylbutyl]azanium chloride
CID 159485705
chloromethane;4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylbutyl-trimethylazanium;4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine;chloride
CID 161580861

Frequently Asked Questions

What is the IUPAC name of chloromethane;4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine?
The IUPAC name of chloromethane;4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine (CID 123372385) is chloromethane;4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine.
What is the SMILES notation for chloromethane;4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine?
The canonical SMILES for chloromethane;4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine is CCl.CN(C)CCCCS(=O)(=O)CCC(F)(F)CC(CC(C)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of chloromethane;4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine?
The InChIKey is QBYROGMWGNUMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F9NO2S.CH3Cl/c1-13(17,16(23,24)25)10-12(15(20,21)22)11-14(18,19)6-9-29(27,28)8-5-4-7-26(2)3;1-2/h12H,4-11H2,1-3H3;1H3.
What are the key properties of chloromethane;4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine?
chloromethane;4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine has a molecular weight of 517.93 g/mol, XLogP of 5.87, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;4-[3,3,7,8,8,8-hexafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonyl-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 123372385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).