7-chloro-4-[7-chloro-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptan-4-yl]sulfanyl-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptane

C16H18Cl2F14S — CID 86696803

IUPAC7-chloro-4-[7-chloro-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptan-4-yl]sulfanyl-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptane
SMILESFC(F)(F)C(F)(CC(CCCCl)SC(CCCCl)CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H18Cl2F14S/c17-5-1-3-9(7-11(19,13(21,22)23)14(24,25)26)33-10(4-2-6-18)8-12(20,15(27,28)29)16(30,31)32/h9-10H,1-8H2
InChIKeyZTANIMVSBXHQIR-UHFFFAOYSA-N
MW579.26 g/mol
LogP8.94
Rot. Bonds12

About 7-chloro-4-[7-chloro-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptan-4-yl]sulfanyl-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptane

7-chloro-4-[7-chloro-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptan-4-yl]sulfanyl-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptane (PubChem CID 86696803) has the molecular formula C16H18Cl2F14S and a molecular weight of 579.26 g/mol. Its IUPAC name is 7-chloro-4-[7-chloro-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptan-4-yl]sulfanyl-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptane.

Molecular Properties

Compound Name7-chloro-4-[7-chloro-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptan-4-yl]sulfanyl-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptane
PubChem CID86696803
Molecular FormulaC16H18Cl2F14S
Molecular Weight579.26 g/mol
Exact Mass578.03
IUPAC Name7-chloro-4-[7-chloro-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptan-4-yl]sulfanyl-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptane
SMILESFC(F)(F)C(F)(CC(CCCCl)SC(CCCCl)CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H18Cl2F14S/c17-5-1-3-9(7-11(19,13(21,22)23)14(24,25)26)33-10(4-2-6-18)8-12(20,15(27,28)29)16(30,31)32/h9-10H,1-8H2
InChIKeyZTANIMVSBXHQIR-UHFFFAOYSA-N
XLogP8.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.26
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[7-chloro-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptan-4-yl]sulfanyl-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptane?
The IUPAC name of 7-chloro-4-[7-chloro-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptan-4-yl]sulfanyl-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptane (CID 86696803) is 7-chloro-4-[7-chloro-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptan-4-yl]sulfanyl-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptane.
What is the SMILES notation for 7-chloro-4-[7-chloro-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptan-4-yl]sulfanyl-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptane?
The canonical SMILES for 7-chloro-4-[7-chloro-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptan-4-yl]sulfanyl-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptane is FC(F)(F)C(F)(CC(CCCCl)SC(CCCCl)CC(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 7-chloro-4-[7-chloro-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptan-4-yl]sulfanyl-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptane?
The InChIKey is ZTANIMVSBXHQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2F14S/c17-5-1-3-9(7-11(19,13(21,22)23)14(24,25)26)33-10(4-2-6-18)8-12(20,15(27,28)29)16(30,31)32/h9-10H,1-8H2.
What are the key properties of 7-chloro-4-[7-chloro-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptan-4-yl]sulfanyl-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptane?
7-chloro-4-[7-chloro-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptan-4-yl]sulfanyl-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptane has a molecular weight of 579.26 g/mol, XLogP of 8.94, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[7-chloro-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptan-4-yl]sulfanyl-1,1,1,2-tetrafluoro-2-(trifluoromethyl)heptane is sourced from PubChem (CID 86696803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).