4-(3,5-dichlorophenyl)-5,5-difluoropent-2-yne-1,4-diol

C11H8Cl2F2O2 — CID 126693466

IUPAC4-(3,5-dichlorophenyl)-5,5-difluoropent-2-yne-1,4-diol
SMILESOCC#CC(O)(c1cc(Cl)cc(Cl)c1)C(F)F
InChIInChI=1S/C11H8Cl2F2O2/c12-8-4-7(5-9(13)6-8)11(17,10(14)15)2-1-3-16/h4-6,10,16-17H,3H2
InChIKeyTWCVGVIQHAYYAA-UHFFFAOYSA-N
MW281.09 g/mol
LogP2.44
Rot. Bonds2

About 4-(3,5-dichlorophenyl)-5,5-difluoropent-2-yne-1,4-diol

4-(3,5-dichlorophenyl)-5,5-difluoropent-2-yne-1,4-diol (PubChem CID 126693466) has the molecular formula C11H8Cl2F2O2 and a molecular weight of 281.09 g/mol. Its IUPAC name is 4-(3,5-dichlorophenyl)-5,5-difluoropent-2-yne-1,4-diol.

Molecular Properties

Compound Name4-(3,5-dichlorophenyl)-5,5-difluoropent-2-yne-1,4-diol
PubChem CID126693466
Molecular FormulaC11H8Cl2F2O2
Molecular Weight281.09 g/mol
Exact Mass279.99
IUPAC Name4-(3,5-dichlorophenyl)-5,5-difluoropent-2-yne-1,4-diol
SMILESOCC#CC(O)(c1cc(Cl)cc(Cl)c1)C(F)F
InChIInChI=1S/C11H8Cl2F2O2/c12-8-4-7(5-9(13)6-8)11(17,10(14)15)2-1-3-16/h4-6,10,16-17H,3H2
InChIKeyTWCVGVIQHAYYAA-UHFFFAOYSA-N
XLogP2.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.09
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-dichlorophenyl)-5-fluorohex-5-en-2-yne-1,4-diol
CID 89286116
2-(3,5-dichlorophenyl)-1,1,1-trifluorobutan-2-ol
CID 83950177
5-chloro-4-(2,4-dichlorophenyl)pent-2-yne-1,4-diol
CID 71338635
(2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluoropent-4-en-2-ol
CID 118988141
2-(3,5-dichlorophenyl)-1,1,1-trifluoro-5-trimethylsilyloxypent-3-yn-2-ol
CID 71142862
(2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol
CID 89415630
2-(3-chloro-5-fluorophenyl)-2-methylpropan-1-ol
CID 117291187
(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 122213441
1-amino-1-(3,5-dichlorophenyl)ethanol
CID 23370682
1-tert-butyl-3,5-dichlorobenzene
CID 23557572
(2S)-2-amino-2-[3-chloro-5-(trifluoromethyl)phenyl]ethanol
CID 66514953
N-[2-(3,5-dichlorophenyl)propan-2-yl]-2-methylpropanamide
CID 110478525

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichlorophenyl)-5,5-difluoropent-2-yne-1,4-diol?
The IUPAC name of 4-(3,5-dichlorophenyl)-5,5-difluoropent-2-yne-1,4-diol (CID 126693466) is 4-(3,5-dichlorophenyl)-5,5-difluoropent-2-yne-1,4-diol.
What is the SMILES notation for 4-(3,5-dichlorophenyl)-5,5-difluoropent-2-yne-1,4-diol?
The canonical SMILES for 4-(3,5-dichlorophenyl)-5,5-difluoropent-2-yne-1,4-diol is OCC#CC(O)(c1cc(Cl)cc(Cl)c1)C(F)F.
What is the InChIKey of 4-(3,5-dichlorophenyl)-5,5-difluoropent-2-yne-1,4-diol?
The InChIKey is TWCVGVIQHAYYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2F2O2/c12-8-4-7(5-9(13)6-8)11(17,10(14)15)2-1-3-16/h4-6,10,16-17H,3H2.
What are the key properties of 4-(3,5-dichlorophenyl)-5,5-difluoropent-2-yne-1,4-diol?
4-(3,5-dichlorophenyl)-5,5-difluoropent-2-yne-1,4-diol has a molecular weight of 281.09 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichlorophenyl)-5,5-difluoropent-2-yne-1,4-diol is sourced from PubChem (CID 126693466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).