1-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene

C18H21F9O2 — CID 156763308

IUPAC1-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
SMILESCCC(C)Oc1ccccc1C(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC
InChIInChI=1S/C18H21F9O2/c1-5-11(2)29-13-9-7-6-8-12(13)14(3,28-4)10-15(19,20)16(21,22)17(23,24)18(25,26)27/h6-9,11H,5,10H2,1-4H3
InChIKeyFFJJFCDVWFUQDM-UHFFFAOYSA-N
MW440.35 g/mol
LogP6.58
Rot. Bonds9

About 1-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene

1-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene (PubChem CID 156763308) has the molecular formula C18H21F9O2 and a molecular weight of 440.35 g/mol. Its IUPAC name is 1-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene.

Molecular Properties

Compound Name1-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
PubChem CID156763308
Molecular FormulaC18H21F9O2
Molecular Weight440.35 g/mol
Exact Mass440.14
IUPAC Name1-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
SMILESCCC(C)Oc1ccccc1C(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC
InChIInChI=1S/C18H21F9O2/c1-5-11(2)29-13-9-7-6-8-12(13)14(3,28-4)10-15(19,20)16(21,22)17(23,24)18(25,26)27/h6-9,11H,5,10H2,1-4H3
InChIKeyFFJJFCDVWFUQDM-UHFFFAOYSA-N
XLogP6.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.35
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
CID 156765220
1-(2-methylpropoxy)-2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
CID 156763588
1-ethoxy-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
CID 156763296
1-methoxy-2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzene
CID 156765653
1-propoxy-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
CID 156763303
1-chloro-2-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzene
CID 156764253
2-(2-butan-2-yloxyphenyl)-4,4,5,5,5-pentafluoropentan-2-ol
CID 156764378
1-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)-2-propan-2-ylbenzene
CID 156765928
1-iodo-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
CID 156765217
1-propyl-2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
CID 156765872
1-phenyl-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
CID 156763768
(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
CID 156765058

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene?
The IUPAC name of 1-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene (CID 156763308) is 1-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene.
What is the SMILES notation for 1-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene?
The canonical SMILES for 1-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene is CCC(C)Oc1ccccc1C(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC.
What is the InChIKey of 1-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene?
The InChIKey is FFJJFCDVWFUQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F9O2/c1-5-11(2)29-13-9-7-6-8-12(13)14(3,28-4)10-15(19,20)16(21,22)17(23,24)18(25,26)27/h6-9,11H,5,10H2,1-4H3.
What are the key properties of 1-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene?
1-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene has a molecular weight of 440.35 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yloxy-2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene is sourced from PubChem (CID 156763308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).