1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecyl)-4-iodobenzene

C20H12F21I — CID 162538584

IUPAC1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecyl)-4-iodobenzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCc1ccc(I)cc1
InChIInChI=1S/C20H12F21I/c21-11(22,8-2-1-3-9-4-6-10(42)7-5-9)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)19(37,38)20(39,40)41/h4-7H,1-3,8H2
InChIKeyCSJHXLIVPGFUTI-UHFFFAOYSA-N
MW778.18 g/mol
LogP10.28
Rot. Bonds13

About 1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecyl)-4-iodobenzene

1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecyl)-4-iodobenzene (PubChem CID 162538584) has the molecular formula C20H12F21I and a molecular weight of 778.18 g/mol. Its IUPAC name is 1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecyl)-4-iodobenzene.

Molecular Properties

Compound Name1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecyl)-4-iodobenzene
PubChem CID162538584
Molecular FormulaC20H12F21I
Molecular Weight778.18 g/mol
Exact Mass777.96
IUPAC Name1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecyl)-4-iodobenzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCc1ccc(I)cc1
InChIInChI=1S/C20H12F21I/c21-11(22,8-2-1-3-9-4-6-10(42)7-5-9)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)19(37,38)20(39,40)41/h4-7H,1-3,8H2
InChIKeyCSJHXLIVPGFUTI-UHFFFAOYSA-N
XLogP10.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.18
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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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
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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
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3,4-bis(7,7,8,8,9,9,10,10,11,11,12,12,12-tridecafluorododecyl)benzoic acid
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1-ethenyl-4-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)benzene
CID 155899402
1-iodo-4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-1-enyl)benzene
CID 162538579
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CID 10653679

Frequently Asked Questions

What is the IUPAC name of 1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecyl)-4-iodobenzene?
The IUPAC name of 1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecyl)-4-iodobenzene (CID 162538584) is 1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecyl)-4-iodobenzene.
What is the SMILES notation for 1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecyl)-4-iodobenzene?
The canonical SMILES for 1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecyl)-4-iodobenzene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCCc1ccc(I)cc1.
What is the InChIKey of 1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecyl)-4-iodobenzene?
The InChIKey is CSJHXLIVPGFUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F21I/c21-11(22,8-2-1-3-9-4-6-10(42)7-5-9)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)17(33,34)18(35,36)19(37,38)20(39,40)41/h4-7H,1-3,8H2.
What are the key properties of 1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecyl)-4-iodobenzene?
1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecyl)-4-iodobenzene has a molecular weight of 778.18 g/mol, XLogP of 10.28, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecyl)-4-iodobenzene is sourced from PubChem (CID 162538584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).