1-(2-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol

C19H19F13O2 — CID 162348223

IUPAC1-(2-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol
SMILESCCC(C)Oc1ccccc1C(O)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H19F13O2/c1-4-9(2)34-12-8-6-5-7-11(12)13(33)10(3)14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h5-10,13,33H,4H2,1-3H3
InChIKeyPVBHSVWHPWSKQS-UHFFFAOYSA-N
MW526.33 g/mol
LogP7.27
Rot. Bonds10

About 1-(2-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol

1-(2-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol (PubChem CID 162348223) has the molecular formula C19H19F13O2 and a molecular weight of 526.33 g/mol. Its IUPAC name is 1-(2-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol.

Molecular Properties

Compound Name1-(2-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol
PubChem CID162348223
Molecular FormulaC19H19F13O2
Molecular Weight526.33 g/mol
Exact Mass526.12
IUPAC Name1-(2-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol
SMILESCCC(C)Oc1ccccc1C(O)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H19F13O2/c1-4-9(2)34-12-8-6-5-7-11(12)13(33)10(3)14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h5-10,13,33H,4H2,1-3H3
InChIKeyPVBHSVWHPWSKQS-UHFFFAOYSA-N
XLogP7.27
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.33
LogP ≤ 57.27
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

1-(2-butan-2-yloxyphenyl)-3,3,3-trifluoropropan-1-ol
CID 156765420
1-(2-bromophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol
CID 162347557
2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxy-2-methyloctyl)benzonitrile
CID 162347875
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-(2-propan-2-yloxyphenyl)nonan-1-ol
CID 156763821
1-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
CID 156765220
2-(2-butan-2-yloxyphenyl)-4,4,5,5,5-pentafluoropentan-2-ol
CID 156764378
1-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
CID 156763308
(1S)-1-[2-[(2R)-butan-2-yl]oxyphenyl]-N-ethylethanamine
CID 93007357
1-(3-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol
CID 162347411
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
N-[(1S)-1-[2-[(2R)-butan-2-yl]oxyphenyl]ethyl]-2-methylpropan-1-amine
CID 100556033
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodo-9-methyldodecane
CID 153324145

Frequently Asked Questions

What is the IUPAC name of 1-(2-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol?
The IUPAC name of 1-(2-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol (CID 162348223) is 1-(2-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol.
What is the SMILES notation for 1-(2-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol?
The canonical SMILES for 1-(2-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol is CCC(C)Oc1ccccc1C(O)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(2-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol?
The InChIKey is PVBHSVWHPWSKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F13O2/c1-4-9(2)34-12-8-6-5-7-11(12)13(33)10(3)14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h5-10,13,33H,4H2,1-3H3.
What are the key properties of 1-(2-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol?
1-(2-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol has a molecular weight of 526.33 g/mol, XLogP of 7.27, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol is sourced from PubChem (CID 162348223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).