7-chloro-4-(7-chloro-1,1,1-trifluoroheptan-4-yl)sulfanyl-1,1,1-trifluoroheptane

C14H22Cl2F6S — CID 86696795

IUPAC7-chloro-4-(7-chloro-1,1,1-trifluoroheptan-4-yl)sulfanyl-1,1,1-trifluoroheptane
SMILESFC(F)(F)CCC(CCCCl)SC(CCCCl)CCC(F)(F)F
InChIInChI=1S/C14H22Cl2F6S/c15-9-1-3-11(5-7-13(17,18)19)23-12(4-2-10-16)6-8-14(20,21)22/h11-12H,1-10H2
InChIKeyUHYKEEIESCOZRF-UHFFFAOYSA-N
MW407.29 g/mol
LogP7.18
Rot. Bonds12

About 7-chloro-4-(7-chloro-1,1,1-trifluoroheptan-4-yl)sulfanyl-1,1,1-trifluoroheptane

7-chloro-4-(7-chloro-1,1,1-trifluoroheptan-4-yl)sulfanyl-1,1,1-trifluoroheptane (PubChem CID 86696795) has the molecular formula C14H22Cl2F6S and a molecular weight of 407.29 g/mol. Its IUPAC name is 7-chloro-4-(7-chloro-1,1,1-trifluoroheptan-4-yl)sulfanyl-1,1,1-trifluoroheptane.

Molecular Properties

Compound Name7-chloro-4-(7-chloro-1,1,1-trifluoroheptan-4-yl)sulfanyl-1,1,1-trifluoroheptane
PubChem CID86696795
Molecular FormulaC14H22Cl2F6S
Molecular Weight407.29 g/mol
Exact Mass406.07
IUPAC Name7-chloro-4-(7-chloro-1,1,1-trifluoroheptan-4-yl)sulfanyl-1,1,1-trifluoroheptane
SMILESFC(F)(F)CCC(CCCCl)SC(CCCCl)CCC(F)(F)F
InChIInChI=1S/C14H22Cl2F6S/c15-9-1-3-11(5-7-13(17,18)19)23-12(4-2-10-16)6-8-14(20,21)22/h11-12H,1-10H2
InChIKeyUHYKEEIESCOZRF-UHFFFAOYSA-N
XLogP7.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.29
LogP ≤ 57.18
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-trifluoroheptan-4-yl)sulfanyl-1,1,1-trifluoroheptane?
The IUPAC name of 7-chloro-4-(7-chloro-1,1,1-trifluoroheptan-4-yl)sulfanyl-1,1,1-trifluoroheptane (CID 86696795) is 7-chloro-4-(7-chloro-1,1,1-trifluoroheptan-4-yl)sulfanyl-1,1,1-trifluoroheptane.
What is the SMILES notation for 7-chloro-4-(7-chloro-1,1,1-trifluoroheptan-4-yl)sulfanyl-1,1,1-trifluoroheptane?
The canonical SMILES for 7-chloro-4-(7-chloro-1,1,1-trifluoroheptan-4-yl)sulfanyl-1,1,1-trifluoroheptane is FC(F)(F)CCC(CCCCl)SC(CCCCl)CCC(F)(F)F.
What is the InChIKey of 7-chloro-4-(7-chloro-1,1,1-trifluoroheptan-4-yl)sulfanyl-1,1,1-trifluoroheptane?
The InChIKey is UHYKEEIESCOZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22Cl2F6S/c15-9-1-3-11(5-7-13(17,18)19)23-12(4-2-10-16)6-8-14(20,21)22/h11-12H,1-10H2.
What are the key properties of 7-chloro-4-(7-chloro-1,1,1-trifluoroheptan-4-yl)sulfanyl-1,1,1-trifluoroheptane?
7-chloro-4-(7-chloro-1,1,1-trifluoroheptan-4-yl)sulfanyl-1,1,1-trifluoroheptane has a molecular weight of 407.29 g/mol, XLogP of 7.18, 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-trifluoroheptan-4-yl)sulfanyl-1,1,1-trifluoroheptane is sourced from PubChem (CID 86696795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).