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

C14H17F14NO3S — CID 58901128

IUPAC6,7,7,7-tetrafluoro-N-(2-hydroxyethyl)-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfonamide
SMILESO=S(=O)(CCCC(CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F)NCCO
InChIInChI=1S/C14H17F14NO3S/c15-9(11(17,18)19,12(20,21)22)6-8(2-1-5-33(31,32)29-3-4-30)7-10(16,13(23,24)25)14(26,27)28/h8,29-30H,1-7H2
InChIKeyBAPPVKZWQWTXAH-UHFFFAOYSA-N
MW545.33 g/mol
LogP4.74
Rot. Bonds11

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

6,7,7,7-tetrafluoro-N-(2-hydroxyethyl)-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfonamide (PubChem CID 58901128) has the molecular formula C14H17F14NO3S and a molecular weight of 545.33 g/mol. Its IUPAC name is 6,7,7,7-tetrafluoro-N-(2-hydroxyethyl)-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfonamide.

Molecular Properties

Compound Name6,7,7,7-tetrafluoro-N-(2-hydroxyethyl)-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfonamide
PubChem CID58901128
Molecular FormulaC14H17F14NO3S
Molecular Weight545.33 g/mol
Exact Mass545.07
IUPAC Name6,7,7,7-tetrafluoro-N-(2-hydroxyethyl)-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfonamide
SMILESO=S(=O)(CCCC(CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F)NCCO
InChIInChI=1S/C14H17F14NO3S/c15-9(11(17,18)19,12(20,21)22)6-8(2-1-5-33(31,32)29-3-4-30)7-10(16,13(23,24)25)14(26,27)28/h8,29-30H,1-7H2
InChIKeyBAPPVKZWQWTXAH-UHFFFAOYSA-N
XLogP4.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.33
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,7,7,7-tetrafluoro-N-(2-hydroxyethyl)-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfonamide?
The IUPAC name of 6,7,7,7-tetrafluoro-N-(2-hydroxyethyl)-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfonamide (CID 58901128) is 6,7,7,7-tetrafluoro-N-(2-hydroxyethyl)-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfonamide.
What is the SMILES notation for 6,7,7,7-tetrafluoro-N-(2-hydroxyethyl)-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfonamide?
The canonical SMILES for 6,7,7,7-tetrafluoro-N-(2-hydroxyethyl)-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfonamide is O=S(=O)(CCCC(CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F)NCCO.
What is the InChIKey of 6,7,7,7-tetrafluoro-N-(2-hydroxyethyl)-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfonamide?
The InChIKey is BAPPVKZWQWTXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F14NO3S/c15-9(11(17,18)19,12(20,21)22)6-8(2-1-5-33(31,32)29-3-4-30)7-10(16,13(23,24)25)14(26,27)28/h8,29-30H,1-7H2.
What are the key properties of 6,7,7,7-tetrafluoro-N-(2-hydroxyethyl)-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfonamide?
6,7,7,7-tetrafluoro-N-(2-hydroxyethyl)-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfonamide has a molecular weight of 545.33 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,7,7-tetrafluoro-N-(2-hydroxyethyl)-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptane-1-sulfonamide is sourced from PubChem (CID 58901128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).