13-chloro-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-hexadecafluorotrideca-2,4-dienenitrile

C13H4ClF16N — CID 2752827

IUPAC13-chloro-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-hexadecafluorotrideca-2,4-dienenitrile
SMILESN#CC=CC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C13H4ClF16N/c14-13(29,30)12(27,28)11(25,26)10(23,24)9(21,22)8(19,20)7(17,18)6(15,16)4-2-1-3-5-31/h1-4H
InChIKeyKVMLHQMSRDTODS-UHFFFAOYSA-N
MW513.60 g/mol
LogP6.90
Rot. Bonds9

About 13-chloro-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-hexadecafluorotrideca-2,4-dienenitrile

13-chloro-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-hexadecafluorotrideca-2,4-dienenitrile (PubChem CID 2752827) has the molecular formula C13H4ClF16N and a molecular weight of 513.60 g/mol. Its IUPAC name is 13-chloro-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-hexadecafluorotrideca-2,4-dienenitrile.

Molecular Properties

Compound Name13-chloro-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-hexadecafluorotrideca-2,4-dienenitrile
PubChem CID2752827
Molecular FormulaC13H4ClF16N
Molecular Weight513.60 g/mol
Exact Mass512.98
IUPAC Name13-chloro-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-hexadecafluorotrideca-2,4-dienenitrile
SMILESN#CC=CC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C13H4ClF16N/c14-13(29,30)12(27,28)11(25,26)10(23,24)9(21,22)8(19,20)7(17,18)6(15,16)4-2-1-3-5-31/h1-4H
InChIKeyKVMLHQMSRDTODS-UHFFFAOYSA-N
XLogP6.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-hexadecafluorotrideca-2,4-dienenitrile?
The IUPAC name of 13-chloro-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-hexadecafluorotrideca-2,4-dienenitrile (CID 2752827) is 13-chloro-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-hexadecafluorotrideca-2,4-dienenitrile.
What is the SMILES notation for 13-chloro-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-hexadecafluorotrideca-2,4-dienenitrile?
The canonical SMILES for 13-chloro-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-hexadecafluorotrideca-2,4-dienenitrile is N#CC=CC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of 13-chloro-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-hexadecafluorotrideca-2,4-dienenitrile?
The InChIKey is KVMLHQMSRDTODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4ClF16N/c14-13(29,30)12(27,28)11(25,26)10(23,24)9(21,22)8(19,20)7(17,18)6(15,16)4-2-1-3-5-31/h1-4H.
What are the key properties of 13-chloro-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-hexadecafluorotrideca-2,4-dienenitrile?
13-chloro-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-hexadecafluorotrideca-2,4-dienenitrile has a molecular weight of 513.60 g/mol, XLogP of 6.90, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13-hexadecafluorotrideca-2,4-dienenitrile is sourced from PubChem (CID 2752827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).