N-butyl-6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfonamide

C16H21F14NO2S — CID 143087531

IUPACN-butyl-6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfonamide
SMILESCCCCNS(=O)(=O)CCCC(CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H21F14NO2S/c1-2-3-6-31-34(32,33)7-4-5-10(8-11(17,13(19,20)21)14(22,23)24)9-12(18,15(25,26)27)16(28,29)30/h10,31H,2-9H2,1H3
InChIKeyXCIHXFJFEZQAMK-UHFFFAOYSA-N
MW557.39 g/mol
LogP6.55
Rot. Bonds12

About N-butyl-6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfonamide

N-butyl-6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfonamide (PubChem CID 143087531) has the molecular formula C16H21F14NO2S and a molecular weight of 557.39 g/mol. Its IUPAC name is N-butyl-6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfonamide.

Molecular Properties

Compound NameN-butyl-6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfonamide
PubChem CID143087531
Molecular FormulaC16H21F14NO2S
Molecular Weight557.39 g/mol
Exact Mass557.11
IUPAC NameN-butyl-6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfonamide
SMILESCCCCNS(=O)(=O)CCCC(CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H21F14NO2S/c1-2-3-6-31-34(32,33)7-4-5-10(8-11(17,13(19,20)21)14(22,23)24)9-12(18,15(25,26)27)16(28,29)30/h10,31H,2-9H2,1H3
InChIKeyXCIHXFJFEZQAMK-UHFFFAOYSA-N
XLogP6.55
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.39
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Trimethyl-[3-[[5,6,6,6-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)hexyl]sulfonylamino]propyl]azanium
CID 57709721
N-[3-(dimethylamino)propyl]-7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octane-1-sulfonamide
CID 57709722
N-[3-(dimethylamino)propyl]-7,8,8,8-tetrafluoro-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octane-1-sulfonamide
CID 57709736
Trimethyl-[3-[[7,8,8,8-tetrafluoro-5-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-7-(trifluoromethyl)octyl]sulfonylamino]propyl]azanium
CID 57709737
Trimethyl-[3-[[8,9,9,9-tetrafluoro-4,6,8-tris(trifluoromethyl)nonyl]sulfonylamino]propyl]azanium
CID 57709758
5,6,6,6-Tetrafluoro-3-(2,3,3,3-tetrafluoro-2-trifluoromethyl-propyl)-5-trifluoromethyl-hexane-1-sulfonic acid(3-dimethylamino-propyl)amide
CID 57709760
N-[3-(dimethylamino)propyl]-8,9,9,9-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-8-(trifluoromethyl)nonane-1-sulfonamide
CID 57709762
Trimethyl-[3-[[8,9,9,9-tetrafluoro-3-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-8-(trifluoromethyl)nonyl]sulfonylamino]propyl]azanium
CID 57709770
Trimethyl-[3-[[7,8,8,8-tetrafluoro-3,5,7-tris(trifluoromethyl)octyl]sulfonylamino]propyl]azanium
CID 57709816
N-(3-aminopropyl)-3,3,7,8,8,8-hexafluoro-5,7-bis(trifluoromethyl)octane-1-sulfonamide
CID 57709819
N-[3-(dimethylamino)propyl]-9,10,10,10-tetrafluoro-5,7,9-tris(trifluoromethyl)decane-1-sulfonamide
CID 57709838
Trimethyl-[3-[[6,7,7,7-tetrafluoro-4,6-bis(trifluoromethyl)heptyl]sulfonylamino]propyl]azanium
CID 57709842

Frequently Asked Questions

What is the IUPAC name of N-butyl-6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfonamide?
The IUPAC name of N-butyl-6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfonamide (CID 143087531) is N-butyl-6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfonamide.
What is the SMILES notation for N-butyl-6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfonamide?
The canonical SMILES for N-butyl-6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfonamide is CCCCNS(=O)(=O)CCCC(CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-butyl-6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfonamide?
The InChIKey is XCIHXFJFEZQAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F14NO2S/c1-2-3-6-31-34(32,33)7-4-5-10(8-11(17,13(19,20)21)14(22,23)24)9-12(18,15(25,26)27)16(28,29)30/h10,31H,2-9H2,1H3.
What are the key properties of N-butyl-6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfonamide?
N-butyl-6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfonamide has a molecular weight of 557.39 g/mol, XLogP of 6.55, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfonamide is sourced from PubChem (CID 143087531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).