3-(3-chlorophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol

C22H16ClF13O — CID 162347592

IUPAC3-(3-chlorophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol
SMILESCC(c1ccccc1)C(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C22H16ClF13O/c1-12(13-6-3-2-4-7-13)16(37,14-8-5-9-15(23)10-14)11-17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)36/h2-10,12,37H,11H2,1H3
InChIKeyVXDLTZQYWKNNFP-UHFFFAOYSA-N
MW578.80 g/mol
LogP8.46
Rot. Bonds9

About 3-(3-chlorophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol

3-(3-chlorophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol (PubChem CID 162347592) has the molecular formula C22H16ClF13O and a molecular weight of 578.80 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol
PubChem CID162347592
Molecular FormulaC22H16ClF13O
Molecular Weight578.80 g/mol
Exact Mass578.07
IUPAC Name3-(3-chlorophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol
SMILESCC(c1ccccc1)C(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C22H16ClF13O/c1-12(13-6-3-2-4-7-13)16(37,14-8-5-9-15(23)10-14)11-17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)36/h2-10,12,37H,11H2,1H3
InChIKeyVXDLTZQYWKNNFP-UHFFFAOYSA-N
XLogP8.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.80
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-(3-methoxyphenyl)-2-phenyldecan-3-ol
CID 162347326
1-(3-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol
CID 162347445
1-chloro-3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
CID 156763952
1,1,1,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluoro-2-(3-propan-2-ylphenyl)nonan-2-ol
CID 162347393
[2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-hydroxy-2-phenyldecan-3-yl)phenyl] acetate
CID 162347349
1-chloro-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene
CID 156763353
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyl-1-(4-propan-2-yloxyphenyl)octan-1-ol
CID 162347980
(1S)-1-(3-chlorophenyl)-1-fluoroethanol
CID 175477647
1-(3-chlorophenyl)-3,3,4,4,5,5,5-heptafluoropentan-1-ol
CID 156763405
1-(4-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol
CID 162348337
2-[3-(dimethylamino)phenyl]-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol
CID 156764472
1-[4-(dimethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyloctan-1-ol
CID 162348335

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol?
The IUPAC name of 3-(3-chlorophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol (CID 162347592) is 3-(3-chlorophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol.
What is the SMILES notation for 3-(3-chlorophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol?
The canonical SMILES for 3-(3-chlorophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol is CC(c1ccccc1)C(O)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol?
The InChIKey is VXDLTZQYWKNNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF13O/c1-12(13-6-3-2-4-7-13)16(37,14-8-5-9-15(23)10-14)11-17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)36/h2-10,12,37H,11H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol?
3-(3-chlorophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol has a molecular weight of 578.80 g/mol, XLogP of 8.46, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-2-phenyldecan-3-ol is sourced from PubChem (CID 162347592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).