[4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)phenyl]phenyl]methanol

C22H17F13O2 — CID 88959663

IUPAC[4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)phenyl]phenyl]methanol
SMILESOCc1ccc(-c2ccc(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H17F13O2/c23-17(24,18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35)9-10-37-12-14-3-7-16(8-4-14)15-5-1-13(11-36)2-6-15/h1-8,36H,9-12H2
InChIKeyLZOIYMCYFDSWFW-UHFFFAOYSA-N
MW560.35 g/mol
LogP7.49
Rot. Bonds11

About [4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)phenyl]phenyl]methanol

[4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)phenyl]phenyl]methanol (PubChem CID 88959663) has the molecular formula C22H17F13O2 and a molecular weight of 560.35 g/mol. Its IUPAC name is [4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)phenyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)phenyl]phenyl]methanol
PubChem CID88959663
Molecular FormulaC22H17F13O2
Molecular Weight560.35 g/mol
Exact Mass560.10
IUPAC Name[4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)phenyl]phenyl]methanol
SMILESOCc1ccc(-c2ccc(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H17F13O2/c23-17(24,18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35)9-10-37-12-14-3-7-16(8-4-14)15-5-1-13(11-36)2-6-15/h1-8,36H,9-12H2
InChIKeyLZOIYMCYFDSWFW-UHFFFAOYSA-N
XLogP7.49
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.35
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1,1'-Biphenyl)-4-methanol
CID 19186
4-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)benzyl alcohol
CID 16211365
4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)benzyl alcohol
CID 16211438
CD4528
CID 59263691
4,4'-bis[2-Hydroxyhexafluoroisopropyl]diphenyl
CID 137469
4-(Trifluoromethyl)benzhydrol
CID 258897
4-(3,3,4,4,5,5,6,6,6-Nonafluorohexyl)benzyl alcohol
CID 16211129
[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)phenyl](diphenyl)methanol
CID 16218249
4-(Phenylmethyl)benzenemethanol
CID 597614
4,4'-Bis(hydroxymethyl)biphenyl
CID 611786
1-[(1-Phenylcyclohexyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 71583093
1-Biphenyl-4-yl-hexan-1,6-diol
CID 11357716

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)phenyl]phenyl]methanol?
The IUPAC name of [4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)phenyl]phenyl]methanol (CID 88959663) is [4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)phenyl]phenyl]methanol.
What is the SMILES notation for [4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)phenyl]phenyl]methanol?
The canonical SMILES for [4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)phenyl]phenyl]methanol is OCc1ccc(-c2ccc(COCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)phenyl]phenyl]methanol?
The InChIKey is LZOIYMCYFDSWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F13O2/c23-17(24,18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35)9-10-37-12-14-3-7-16(8-4-14)15-5-1-13(11-36)2-6-15/h1-8,36H,9-12H2.
What are the key properties of [4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)phenyl]phenyl]methanol?
[4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)phenyl]phenyl]methanol has a molecular weight of 560.35 g/mol, XLogP of 7.49, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxymethyl)phenyl]phenyl]methanol is sourced from PubChem (CID 88959663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).