2,3-difluoro-1-(4-octylphenyl)octan-4-ol

C22H36F2O — CID 173344807

IUPAC2,3-difluoro-1-(4-octylphenyl)octan-4-ol
SMILESCCCCCCCCc1ccc(CC(F)C(F)C(O)CCCC)cc1
InChIInChI=1S/C22H36F2O/c1-3-5-7-8-9-10-11-18-13-15-19(16-14-18)17-20(23)22(24)21(25)12-6-4-2/h13-16,20-22,25H,3-12,17H2,1-2H3
InChIKeyWAHBNRBNZBUWNS-UHFFFAOYSA-N
MW354.53 g/mol
LogP6.36
Rot. Bonds14

About 2,3-difluoro-1-(4-octylphenyl)octan-4-ol

2,3-difluoro-1-(4-octylphenyl)octan-4-ol (PubChem CID 173344807) has the molecular formula C22H36F2O and a molecular weight of 354.53 g/mol. Its IUPAC name is 2,3-difluoro-1-(4-octylphenyl)octan-4-ol.

Molecular Properties

Compound Name2,3-difluoro-1-(4-octylphenyl)octan-4-ol
PubChem CID173344807
Molecular FormulaC22H36F2O
Molecular Weight354.53 g/mol
Exact Mass354.27
IUPAC Name2,3-difluoro-1-(4-octylphenyl)octan-4-ol
SMILESCCCCCCCCc1ccc(CC(F)C(F)C(O)CCCC)cc1
InChIInChI=1S/C22H36F2O/c1-3-5-7-8-9-10-11-18-13-15-19(16-14-18)17-20(23)22(24)21(25)12-6-4-2/h13-16,20-22,25H,3-12,17H2,1-2H3
InChIKeyWAHBNRBNZBUWNS-UHFFFAOYSA-N
XLogP6.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 56.36
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

(2S,3R)-2-amino-4-(4-octylphenyl)butane-1,3-diol
CID 11645021
1-butyl-4-nonylbenzene
CID 59545302
bis(4-tridecylphenyl)methanol
CID 139673626
(2S)-2-amino-3-(4-hexylphenyl)propan-1-ol
CID 66563404
tris(4-octylphenol);propane
CID 90866185
1-(2-methylpropyl)-4-pentylbenzene
CID 57045392
CID 162318522
CID 162318522
nickel;4-octylphenol
CID 87833867
1-(4-hydroxyphenyl)heptane-2,3-diol
CID 91525672
(1S)-1-(4-octylphenyl)ethanol
CID 67859464
(2S)-2-amino-3-(4-undecylphenyl)propan-1-ol;hydrochloride
CID 66563411
(3S)-3-[amino-(4-heptylphenyl)methyl]heptanamide
CID 67621306

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(4-octylphenyl)octan-4-ol?
The IUPAC name of 2,3-difluoro-1-(4-octylphenyl)octan-4-ol (CID 173344807) is 2,3-difluoro-1-(4-octylphenyl)octan-4-ol.
What is the SMILES notation for 2,3-difluoro-1-(4-octylphenyl)octan-4-ol?
The canonical SMILES for 2,3-difluoro-1-(4-octylphenyl)octan-4-ol is CCCCCCCCc1ccc(CC(F)C(F)C(O)CCCC)cc1.
What is the InChIKey of 2,3-difluoro-1-(4-octylphenyl)octan-4-ol?
The InChIKey is WAHBNRBNZBUWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F2O/c1-3-5-7-8-9-10-11-18-13-15-19(16-14-18)17-20(23)22(24)21(25)12-6-4-2/h13-16,20-22,25H,3-12,17H2,1-2H3.
What are the key properties of 2,3-difluoro-1-(4-octylphenyl)octan-4-ol?
2,3-difluoro-1-(4-octylphenyl)octan-4-ol has a molecular weight of 354.53 g/mol, XLogP of 6.36, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-(4-octylphenyl)octan-4-ol is sourced from PubChem (CID 173344807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).