1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-17-iodoheptadecane

C17H22F13I — CID 15528996

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-17-iodoheptadecane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCI
InChIInChI=1S/C17H22F13I/c18-12(19,10-8-6-4-2-1-3-5-7-9-11-31)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h1-11H2
InChIKeyMEPXKWZSUHSLAA-UHFFFAOYSA-N
MW600.24 g/mol
LogP9.06
Rot. Bonds15

About 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-17-iodoheptadecane

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-17-iodoheptadecane (PubChem CID 15528996) has the molecular formula C17H22F13I and a molecular weight of 600.24 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-17-iodoheptadecane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-17-iodoheptadecane
PubChem CID15528996
Molecular FormulaC17H22F13I
Molecular Weight600.24 g/mol
Exact Mass600.06
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-17-iodoheptadecane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCI
InChIInChI=1S/C17H22F13I/c18-12(19,10-8-6-4-2-1-3-5-7-9-11-31)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h1-11H2
InChIKeyMEPXKWZSUHSLAA-UHFFFAOYSA-N
XLogP9.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.24
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,22-tetratriacontafluorodocosane
CID 99769054
1,1,1,2,2,3,3,4,4,5,5,6,6,11,11,12,12,13,13,14,14,15,15,16,16,16-hexacosafluorohexadecane
CID 12596031
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorotridecane
CID 15266676
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoroicosane
CID 22404665
1,1,1,2,2,3,3,4,4,5,5-undecafluoroundecane
CID 98452289
14-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorotetradecane
CID 59389719
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorooctacosane
CID 99647814
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodotriacontane
CID 138394291
6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluoro-N-(6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptadecafluorotridecyl)tridecan-1-amine
CID 10533986
CID 136814653
CID 136814653
8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-heptadecafluoropentadec-1-ene
CID 88655212
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorotetradecane
CID 22002799

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-17-iodoheptadecane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-17-iodoheptadecane (CID 15528996) is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-17-iodoheptadecane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-17-iodoheptadecane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-17-iodoheptadecane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCCCCCCCCI.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-17-iodoheptadecane?
The InChIKey is MEPXKWZSUHSLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F13I/c18-12(19,10-8-6-4-2-1-3-5-7-9-11-31)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h1-11H2.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-17-iodoheptadecane?
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-17-iodoheptadecane has a molecular weight of 600.24 g/mol, XLogP of 9.06, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-17-iodoheptadecane is sourced from PubChem (CID 15528996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).