1-methoxy-3-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene

C12H13F5O2 — CID 156765103

IUPAC1-methoxy-3-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene
SMILESCOc1cccc(C(CC(F)(F)C(F)(F)F)OC)c1
InChIInChI=1S/C12H13F5O2/c1-18-9-5-3-4-8(6-9)10(19-2)7-11(13,14)12(15,16)17/h3-6,10H,7H2,1-2H3
InChIKeyUQQLVRVSFGBGCD-UHFFFAOYSA-N
MW284.22 g/mol
LogP3.97
Rot. Bonds5

About 1-methoxy-3-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene

1-methoxy-3-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene (PubChem CID 156765103) has the molecular formula C12H13F5O2 and a molecular weight of 284.22 g/mol. Its IUPAC name is 1-methoxy-3-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene.

Molecular Properties

Compound Name1-methoxy-3-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene
PubChem CID156765103
Molecular FormulaC12H13F5O2
Molecular Weight284.22 g/mol
Exact Mass284.08
IUPAC Name1-methoxy-3-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene
SMILESCOc1cccc(C(CC(F)(F)C(F)(F)F)OC)c1
InChIInChI=1S/C12H13F5O2/c1-18-9-5-3-4-8(6-9)10(19-2)7-11(13,14)12(15,16)17/h3-6,10H,7H2,1-2H3
InChIKeyUQQLVRVSFGBGCD-UHFFFAOYSA-N
XLogP3.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methoxy-3-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-yloxybenzene
CID 156763112
1-(3,3,4,4,4-pentafluoro-1-methoxybutyl)-3-propan-2-ylbenzene
CID 156763915
1-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156764273
[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-methoxyoctyl)phenyl] acetate
CID 156765080
1-butoxy-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluoro-1-methoxynonyl)benzene
CID 156765514
N-[2-methoxy-2-(3-methoxyphenyl)ethyl]-2-methylpropan-2-amine
CID 62107638
3,3,3-trifluoro-1-(3-methoxyphenyl)propan-1-amine
CID 61392780
1-[2-bromo-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethyl]-3-methoxybenzene
CID 102722919
3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(3-methoxyphenyl)heptan-1-ol
CID 156764306
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

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene?
The IUPAC name of 1-methoxy-3-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene (CID 156765103) is 1-methoxy-3-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene.
What is the SMILES notation for 1-methoxy-3-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene?
The canonical SMILES for 1-methoxy-3-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene is COc1cccc(C(CC(F)(F)C(F)(F)F)OC)c1.
What is the InChIKey of 1-methoxy-3-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene?
The InChIKey is UQQLVRVSFGBGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5O2/c1-18-9-5-3-4-8(6-9)10(19-2)7-11(13,14)12(15,16)17/h3-6,10H,7H2,1-2H3.
What are the key properties of 1-methoxy-3-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene?
1-methoxy-3-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene has a molecular weight of 284.22 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-(3,3,4,4,4-pentafluoro-1-methoxybutyl)benzene is sourced from PubChem (CID 156765103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).