1-(2-methylpropoxy)-3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene

C18H21F9O2 — CID 156763335

IUPAC1-(2-methylpropoxy)-3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
SMILESCOC(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cccc(OCC(C)C)c1
InChIInChI=1S/C18H21F9O2/c1-11(2)9-29-13-7-5-6-12(8-13)14(3,28-4)10-15(19,20)16(21,22)17(23,24)18(25,26)27/h5-8,11H,9-10H2,1-4H3
InChIKeyNHUFIBGGKTYBRL-UHFFFAOYSA-N
MW440.35 g/mol
LogP6.44
Rot. Bonds9

About 1-(2-methylpropoxy)-3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene

1-(2-methylpropoxy)-3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene (PubChem CID 156763335) has the molecular formula C18H21F9O2 and a molecular weight of 440.35 g/mol. Its IUPAC name is 1-(2-methylpropoxy)-3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene.

Molecular Properties

Compound Name1-(2-methylpropoxy)-3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
PubChem CID156763335
Molecular FormulaC18H21F9O2
Molecular Weight440.35 g/mol
Exact Mass440.14
IUPAC Name1-(2-methylpropoxy)-3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
SMILESCOC(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cccc(OCC(C)C)c1
InChIInChI=1S/C18H21F9O2/c1-11(2)9-29-13-7-5-6-12(8-13)14(3,28-4)10-15(19,20)16(21,22)17(23,24)18(25,26)27/h5-8,11H,9-10H2,1-4H3
InChIKeyNHUFIBGGKTYBRL-UHFFFAOYSA-N
XLogP6.44
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 ≤ 56.44
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-(2-methylpropoxy)-2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
CID 156763588
1-chloro-3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzene
CID 156763952
N,N-dimethyl-3-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)aniline
CID 156763948
(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-methoxynonan-2-yl)benzene
CID 156765058
3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-methoxyundecan-2-yl)benzonitrile
CID 156765174
1-ethyl-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene
CID 156764847
1-chloro-3-(4,4,5,5,6,6,6-heptafluoro-2-methoxyhexan-2-yl)benzene
CID 156763353
1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)-4-propan-2-yloxybenzene
CID 156765154
1-methyl-3-(4,4,5,5,5-pentafluoro-2-methoxypentan-2-yl)benzene
CID 156765438
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[3-(2-methylpropoxy)phenyl]octan-1-ol
CID 156763018
ethyl 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-methoxydecan-2-yl)benzoate
CID 156764366
ethyl 3-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-methoxyoctan-2-yl)benzoate
CID 156763351

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropoxy)-3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene?
The IUPAC name of 1-(2-methylpropoxy)-3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene (CID 156763335) is 1-(2-methylpropoxy)-3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene.
What is the SMILES notation for 1-(2-methylpropoxy)-3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene?
The canonical SMILES for 1-(2-methylpropoxy)-3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene is COC(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1cccc(OCC(C)C)c1.
What is the InChIKey of 1-(2-methylpropoxy)-3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene?
The InChIKey is NHUFIBGGKTYBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F9O2/c1-11(2)9-29-13-7-5-6-12(8-13)14(3,28-4)10-15(19,20)16(21,22)17(23,24)18(25,26)27/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 1-(2-methylpropoxy)-3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene?
1-(2-methylpropoxy)-3-(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 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropoxy)-3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene is sourced from PubChem (CID 156763335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).