1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-yloxybenzene

C14H17F5O2 — CID 156763112

IUPAC1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-yloxybenzene
SMILESCOC(CC(F)(F)C(F)(F)F)c1cccc(OC(C)C)c1
InChIInChI=1S/C14H17F5O2/c1-9(2)21-11-6-4-5-10(7-11)12(20-3)8-13(15,16)14(17,18)19/h4-7,9,12H,8H2,1-3H3
InChIKeyYKSIGKQDOVWKLF-UHFFFAOYSA-N
MW312.28 g/mol
LogP4.75
Rot. Bonds6

About 1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-yloxybenzene

1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-yloxybenzene (PubChem CID 156763112) has the molecular formula C14H17F5O2 and a molecular weight of 312.28 g/mol. Its IUPAC name is 1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-yloxybenzene
PubChem CID156763112
Molecular FormulaC14H17F5O2
Molecular Weight312.28 g/mol
Exact Mass312.11
IUPAC Name1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-yloxybenzene
SMILESCOC(CC(F)(F)C(F)(F)F)c1cccc(OC(C)C)c1
InChIInChI=1S/C14H17F5O2/c1-9(2)21-11-6-4-5-10(7-11)12(20-3)8-13(15,16)14(17,18)19/h4-7,9,12H,8H2,1-3H3
InChIKeyYKSIGKQDOVWKLF-UHFFFAOYSA-N
XLogP4.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 54.75
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-methoxy-3-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene
CID 156765103
1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-ylbenzene
CID 156763915
[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)phenyl] acetate
CID 156765080
1-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156764273
1-(3,3,4,4,5,5,6,6,6-nonafluoro-1-methoxyhexyl)-4-propan-2-yloxybenzene
CID 156765990
1-butoxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene
CID 156765514
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)-3-(2-methylpropyl)benzene
CID 156763645
2,2,2-trifluoro-N-[1-(3-propan-2-yloxyphenyl)ethyl]acetamide
CID 62729345
1-phenyl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156764119
3-(3,3,4,4,5,5,5-heptafluoro-1-methoxypentyl)benzonitrile
CID 156764150
1-ethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)benzene
CID 156765829
(1S)-1-(3-propan-2-yloxyphenyl)ethanol
CID 75358098

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-yloxybenzene?
The IUPAC name of 1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-yloxybenzene (CID 156763112) is 1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-yloxybenzene.
What is the SMILES notation for 1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-yloxybenzene?
The canonical SMILES for 1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-yloxybenzene is COC(CC(F)(F)C(F)(F)F)c1cccc(OC(C)C)c1.
What is the InChIKey of 1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-yloxybenzene?
The InChIKey is YKSIGKQDOVWKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F5O2/c1-9(2)21-11-6-4-5-10(7-11)12(20-3)8-13(15,16)14(17,18)19/h4-7,9,12H,8H2,1-3H3.
What are the key properties of 1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-yloxybenzene?
1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-yloxybenzene has a molecular weight of 312.28 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-yloxybenzene is sourced from PubChem (CID 156763112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).