4-chloro-1,1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane

C8ClF17 — CID 14594051

IUPAC4-chloro-1,1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8ClF17/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26
InChIKeyLHGUNFULHKIGHX-UHFFFAOYSA-N
MW454.51 g/mol
LogP6.19
Rot. Bonds5

About 4-chloro-1,1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane

4-chloro-1,1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane (PubChem CID 14594051) has the molecular formula C8ClF17 and a molecular weight of 454.51 g/mol. Its IUPAC name is 4-chloro-1,1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane.

Molecular Properties

Compound Name4-chloro-1,1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane
PubChem CID14594051
Molecular FormulaC8ClF17
Molecular Weight454.51 g/mol
Exact Mass453.94
IUPAC Name4-chloro-1,1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8ClF17/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26
InChIKeyLHGUNFULHKIGHX-UHFFFAOYSA-N
XLogP6.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane?
The IUPAC name of 4-chloro-1,1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane (CID 14594051) is 4-chloro-1,1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane.
What is the SMILES notation for 4-chloro-1,1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane?
The canonical SMILES for 4-chloro-1,1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-chloro-1,1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane?
The InChIKey is LHGUNFULHKIGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8ClF17/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)26.
What are the key properties of 4-chloro-1,1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane?
4-chloro-1,1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane has a molecular weight of 454.51 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,1,1,2,2,3,3,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane is sourced from PubChem (CID 14594051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).