[(5S)-4,4-difluoro-2,5-dimethyloctan-2-yl]phosphonic acid

C10H21F2O3P — CID 22884831

IUPAC[(5S)-4,4-difluoro-2,5-dimethyloctan-2-yl]phosphonic acid
SMILESCCC[C@H](C)C(F)(F)CC(C)(C)P(=O)(O)O
InChIInChI=1S/C10H21F2O3P/c1-5-6-8(2)10(11,12)7-9(3,4)16(13,14)15/h8H,5-7H2,1-4H3,(H2,13,14,15)/t8-/m0/s1
InChIKeyORIRVFWKEQEELB-QMMMGPOBSA-N
MW258.24 g/mol
LogP3.40
Rot. Bonds6

About [(5S)-4,4-difluoro-2,5-dimethyloctan-2-yl]phosphonic acid

[(5S)-4,4-difluoro-2,5-dimethyloctan-2-yl]phosphonic acid (PubChem CID 22884831) has the molecular formula C10H21F2O3P and a molecular weight of 258.24 g/mol. Its IUPAC name is [(5S)-4,4-difluoro-2,5-dimethyloctan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[(5S)-4,4-difluoro-2,5-dimethyloctan-2-yl]phosphonic acid
PubChem CID22884831
Molecular FormulaC10H21F2O3P
Molecular Weight258.24 g/mol
Exact Mass258.12
IUPAC Name[(5S)-4,4-difluoro-2,5-dimethyloctan-2-yl]phosphonic acid
SMILESCCC[C@H](C)C(F)(F)CC(C)(C)P(=O)(O)O
InChIInChI=1S/C10H21F2O3P/c1-5-6-8(2)10(11,12)7-9(3,4)16(13,14)15/h8H,5-7H2,1-4H3,(H2,13,14,15)/t8-/m0/s1
InChIKeyORIRVFWKEQEELB-QMMMGPOBSA-N
XLogP3.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-difluoro-4-methylheptane
CID 146477960
bis(2,3-dimethylhexan-2-yl) hydrogen phosphate
CID 175385413
2-methylbutan-2-ol;pentan-2-ol
CID 157230462
(3-hydroxy-2-methylhexan-2-yl)phosphonic acid
CID 174829705
2-fluoro-2,3-dimethylhexan-1-amine
CID 107889779
1,1-difluoroethylphosphonic acid
CID 23183684
(2R)-pentan-2-ol
CID 7014876
tert-butyl(pentan-2-yloxy)phosphinic acid
CID 71328132
(5-amino-1-hydroxy-2-methyl-1-phosphonopentyl)phosphonic acid
CID 87843654
(2,4-dihydroxy-4-phosphonopentan-2-yl)phosphonic acid
CID 14325355
2-amino-3-methyl-2-(trifluoromethyl)hexanoic acid
CID 107887883
2-hydroxy-3-methyl-2-propan-2-ylhexanoic acid
CID 79303936

Frequently Asked Questions

What is the IUPAC name of [(5S)-4,4-difluoro-2,5-dimethyloctan-2-yl]phosphonic acid?
The IUPAC name of [(5S)-4,4-difluoro-2,5-dimethyloctan-2-yl]phosphonic acid (CID 22884831) is [(5S)-4,4-difluoro-2,5-dimethyloctan-2-yl]phosphonic acid.
What is the SMILES notation for [(5S)-4,4-difluoro-2,5-dimethyloctan-2-yl]phosphonic acid?
The canonical SMILES for [(5S)-4,4-difluoro-2,5-dimethyloctan-2-yl]phosphonic acid is CCC[C@H](C)C(F)(F)CC(C)(C)P(=O)(O)O.
What is the InChIKey of [(5S)-4,4-difluoro-2,5-dimethyloctan-2-yl]phosphonic acid?
The InChIKey is ORIRVFWKEQEELB-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H21F2O3P/c1-5-6-8(2)10(11,12)7-9(3,4)16(13,14)15/h8H,5-7H2,1-4H3,(H2,13,14,15)/t8-/m0/s1.
What are the key properties of [(5S)-4,4-difluoro-2,5-dimethyloctan-2-yl]phosphonic acid?
[(5S)-4,4-difluoro-2,5-dimethyloctan-2-yl]phosphonic acid has a molecular weight of 258.24 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-4,4-difluoro-2,5-dimethyloctan-2-yl]phosphonic acid is sourced from PubChem (CID 22884831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).