2,2-difluoro-18-phenyloctadecanoic acid

C24H38F2O2 — CID 67701072

IUPAC2,2-difluoro-18-phenyloctadecanoic acid
SMILESO=C(O)C(F)(F)CCCCCCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C24H38F2O2/c25-24(26,23(27)28)21-17-12-10-8-6-4-2-1-3-5-7-9-11-14-18-22-19-15-13-16-20-22/h13,15-16,19-20H,1-12,14,17-18,21H2,(H,27,28)
InChIKeyRGVRJNJEHUQKTJ-UHFFFAOYSA-N
MW396.56 g/mol
LogP7.80
Rot. Bonds18

About 2,2-difluoro-18-phenyloctadecanoic acid

2,2-difluoro-18-phenyloctadecanoic acid (PubChem CID 67701072) has the molecular formula C24H38F2O2 and a molecular weight of 396.56 g/mol. Its IUPAC name is 2,2-difluoro-18-phenyloctadecanoic acid.

Molecular Properties

Compound Name2,2-difluoro-18-phenyloctadecanoic acid
PubChem CID67701072
Molecular FormulaC24H38F2O2
Molecular Weight396.56 g/mol
Exact Mass396.28
IUPAC Name2,2-difluoro-18-phenyloctadecanoic acid
SMILESO=C(O)C(F)(F)CCCCCCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C24H38F2O2/c25-24(26,23(27)28)21-17-12-10-8-6-4-2-1-3-5-7-9-11-14-18-22-19-15-13-16-20-22/h13,15-16,19-20H,1-12,14,17-18,21H2,(H,27,28)
InChIKeyRGVRJNJEHUQKTJ-UHFFFAOYSA-N
XLogP7.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-14-phenyltetradecanoic acid
CID 67700090
2,2-dihydroxy-22-phenyldocosanoic acid
CID 54471325
2-methyl-2-(4-phenylbutyl)propanedioic acid
CID 22618855
2-tert-butyl-2-(5-phenylpentyl)propanedioic acid
CID 139782915
2,2-difluoro-1,5-diphenylpentan-1-one
CID 176909936
(6-carboxy-6,6-difluorohexyl)-triphenylphosphanium
CID 21401780
2,2-difluoro-3-phenylpropanoic acid
CID 69365338
3,3-dimethyl-15-phenylpentadecanoic acid
CID 2737130
2-hydroxy-2-(3-phenylpropyl)propanedioic acid
CID 121011263
N,N,2,2-tetramethyl-7-phenylheptanamide
CID 142211557
2-dodecyl-2-(3-phenylpropyl)propanedioic acid
CID 139782878
15-phenylpentadecanoic acid
CID 2737151

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-18-phenyloctadecanoic acid?
The IUPAC name of 2,2-difluoro-18-phenyloctadecanoic acid (CID 67701072) is 2,2-difluoro-18-phenyloctadecanoic acid.
What is the SMILES notation for 2,2-difluoro-18-phenyloctadecanoic acid?
The canonical SMILES for 2,2-difluoro-18-phenyloctadecanoic acid is O=C(O)C(F)(F)CCCCCCCCCCCCCCCCc1ccccc1.
What is the InChIKey of 2,2-difluoro-18-phenyloctadecanoic acid?
The InChIKey is RGVRJNJEHUQKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38F2O2/c25-24(26,23(27)28)21-17-12-10-8-6-4-2-1-3-5-7-9-11-14-18-22-19-15-13-16-20-22/h13,15-16,19-20H,1-12,14,17-18,21H2,(H,27,28).
What are the key properties of 2,2-difluoro-18-phenyloctadecanoic acid?
2,2-difluoro-18-phenyloctadecanoic acid has a molecular weight of 396.56 g/mol, XLogP of 7.80, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-18-phenyloctadecanoic acid is sourced from PubChem (CID 67701072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).