4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-propoxyphenyl)heptan-2-ol

C16H17F9O2 — CID 156764535

IUPAC4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-propoxyphenyl)heptan-2-ol
SMILESCCCOc1ccc(C(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H17F9O2/c1-3-8-27-11-6-4-10(5-7-11)12(2,26)9-13(17,18)14(19,20)15(21,22)16(23,24)25/h4-7,26H,3,8-9H2,1-2H3
InChIKeyISMKZPWZPGCFEB-UHFFFAOYSA-N
MW412.29 g/mol
LogP5.54
Rot. Bonds8

About 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-propoxyphenyl)heptan-2-ol

4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-propoxyphenyl)heptan-2-ol (PubChem CID 156764535) has the molecular formula C16H17F9O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-propoxyphenyl)heptan-2-ol.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-propoxyphenyl)heptan-2-ol
PubChem CID156764535
Molecular FormulaC16H17F9O2
Molecular Weight412.29 g/mol
Exact Mass412.11
IUPAC Name4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-propoxyphenyl)heptan-2-ol
SMILESCCCOc1ccc(C(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H17F9O2/c1-3-8-27-11-6-4-10(5-7-11)12(2,26)9-13(17,18)14(19,20)15(21,22)16(23,24)25/h4-7,26H,3,8-9H2,1-2H3
InChIKeyISMKZPWZPGCFEB-UHFFFAOYSA-N
XLogP5.54
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.29
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butan-2-yloxyphenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol
CID 156764771
2-(4-ethylphenyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-ol
CID 156764263
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-(4-fluorophenyl)nonan-2-ol
CID 156764661
1,1,1-trifluoro-2-(4-propoxyphenyl)butan-2-ol
CID 83957964
4-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxynonan-2-yl)benzonitrile
CID 156764613
3,3,4,4,5,5,6,6,6-nonafluoro-1-(4-propoxyphenyl)hexan-1-ol
CID 156766061
1-(2-hydroperoxypropan-2-yl)-4-propoxybenzene
CID 11481238
4,4,5,5,6,6,6-heptafluoro-2-(4-fluorophenyl)hexan-2-ol
CID 156764671
1-(4-fluorophenyl)-1-(4-propoxyphenyl)ethanol
CID 62795916
1-(1,1-difluoroethyl)-4-(4-propoxyphenyl)benzene
CID 23188574
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-phenyl-1-(2-propoxyphenyl)octan-1-ol
CID 162348113
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-4-pentoxybenzene
CID 101359818

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-propoxyphenyl)heptan-2-ol?
The IUPAC name of 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-propoxyphenyl)heptan-2-ol (CID 156764535) is 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-propoxyphenyl)heptan-2-ol.
What is the SMILES notation for 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-propoxyphenyl)heptan-2-ol?
The canonical SMILES for 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-propoxyphenyl)heptan-2-ol is CCCOc1ccc(C(C)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-propoxyphenyl)heptan-2-ol?
The InChIKey is ISMKZPWZPGCFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F9O2/c1-3-8-27-11-6-4-10(5-7-11)12(2,26)9-13(17,18)14(19,20)15(21,22)16(23,24)25/h4-7,26H,3,8-9H2,1-2H3.
What are the key properties of 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-propoxyphenyl)heptan-2-ol?
4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-propoxyphenyl)heptan-2-ol has a molecular weight of 412.29 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-propoxyphenyl)heptan-2-ol is sourced from PubChem (CID 156764535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).