2,2-difluorohexadecanoic acid;iodomethane;molecular hydrogen

C17H35F2IO2 — CID 159949159

IUPAC2,2-difluorohexadecanoic acid;iodomethane;molecular hydrogen
SMILESCCCCCCCCCCCCCCC(F)(F)C(=O)O.CI.[H][H]
InChIInChI=1S/C16H30F2O2.CH3I.H2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(17,18)15(19)20;1-2;/h2-14H2,1H3,(H,19,20);1H3;1H
InChIKeyPTYFATZMGXLMMS-UHFFFAOYSA-N
MW436.37 g/mol
LogP7.09
Rot. Bonds14

About 2,2-difluorohexadecanoic acid;iodomethane;molecular hydrogen

2,2-difluorohexadecanoic acid;iodomethane;molecular hydrogen (PubChem CID 159949159) has the molecular formula C17H35F2IO2 and a molecular weight of 436.37 g/mol. Its IUPAC name is 2,2-difluorohexadecanoic acid;iodomethane;molecular hydrogen.

Molecular Properties

Compound Name2,2-difluorohexadecanoic acid;iodomethane;molecular hydrogen
PubChem CID159949159
Molecular FormulaC17H35F2IO2
Molecular Weight436.37 g/mol
Exact Mass436.16
IUPAC Name2,2-difluorohexadecanoic acid;iodomethane;molecular hydrogen
SMILESCCCCCCCCCCCCCCC(F)(F)C(=O)O.CI.[H][H]
InChIInChI=1S/C16H30F2O2.CH3I.H2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(17,18)15(19)20;1-2;/h2-14H2,1H3,(H,19,20);1H3;1H
InChIKeyPTYFATZMGXLMMS-UHFFFAOYSA-N
XLogP7.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.37
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

2,2-difluorohexadecanoic acid;molecular hydrogen
CID 91802263
2,2-difluoroheptanoic acid
CID 14928309
2-heptyl-2-methylpropanedioic acid
CID 89147986
methyl 2,2-difluoroheptadecanoate
CID 150501536
methyl 2,2-difluorodecanoate
CID 22025599
2-methylnonan-2-ol;2,2,2-trifluoroacetic acid
CID 87138698
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
octadecane-1,1,1-tricarboxylic acid
CID 57231234
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339

Frequently Asked Questions

What is the IUPAC name of 2,2-difluorohexadecanoic acid;iodomethane;molecular hydrogen?
The IUPAC name of 2,2-difluorohexadecanoic acid;iodomethane;molecular hydrogen (CID 159949159) is 2,2-difluorohexadecanoic acid;iodomethane;molecular hydrogen.
What is the SMILES notation for 2,2-difluorohexadecanoic acid;iodomethane;molecular hydrogen?
The canonical SMILES for 2,2-difluorohexadecanoic acid;iodomethane;molecular hydrogen is CCCCCCCCCCCCCCC(F)(F)C(=O)O.CI.[H][H].
What is the InChIKey of 2,2-difluorohexadecanoic acid;iodomethane;molecular hydrogen?
The InChIKey is PTYFATZMGXLMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F2O2.CH3I.H2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(17,18)15(19)20;1-2;/h2-14H2,1H3,(H,19,20);1H3;1H.
What are the key properties of 2,2-difluorohexadecanoic acid;iodomethane;molecular hydrogen?
2,2-difluorohexadecanoic acid;iodomethane;molecular hydrogen has a molecular weight of 436.37 g/mol, XLogP of 7.09, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluorohexadecanoic acid;iodomethane;molecular hydrogen is sourced from PubChem (CID 159949159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).