1,1,1-trichloro-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane

C7Cl3F13 — CID 14451758

IUPAC1,1,1-trichloro-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Cl)(Cl)Cl
InChIInChI=1S/C7Cl3F13/c8-6(9,10)4(17,18)2(13,14)1(11,12)3(15,16)5(19,20)7(21,22)23
InChIKeyGKOSCYYSOSGVMY-UHFFFAOYSA-N
MW437.41 g/mol
LogP6.10
Rot. Bonds4

About 1,1,1-trichloro-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane

1,1,1-trichloro-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane (PubChem CID 14451758) has the molecular formula C7Cl3F13 and a molecular weight of 437.41 g/mol. Its IUPAC name is 1,1,1-trichloro-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane.

Molecular Properties

Compound Name1,1,1-trichloro-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane
PubChem CID14451758
Molecular FormulaC7Cl3F13
Molecular Weight437.41 g/mol
Exact Mass435.89
IUPAC Name1,1,1-trichloro-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Cl)(Cl)Cl
InChIInChI=1S/C7Cl3F13/c8-6(9,10)4(17,18)2(13,14)1(11,12)3(15,16)5(19,20)7(21,22)23
InChIKeyGKOSCYYSOSGVMY-UHFFFAOYSA-N
XLogP6.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.41
LogP ≤ 56.10
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 1,1,1-trichloro-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane?
The IUPAC name of 1,1,1-trichloro-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane (CID 14451758) is 1,1,1-trichloro-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane.
What is the SMILES notation for 1,1,1-trichloro-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane?
The canonical SMILES for 1,1,1-trichloro-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloro-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane?
The InChIKey is GKOSCYYSOSGVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7Cl3F13/c8-6(9,10)4(17,18)2(13,14)1(11,12)3(15,16)5(19,20)7(21,22)23.
What are the key properties of 1,1,1-trichloro-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane?
1,1,1-trichloro-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane has a molecular weight of 437.41 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptane is sourced from PubChem (CID 14451758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).