1-fluoro-4-methyl-2-(4,4,4-trifluorobutoxy)benzene

C11H12F4O — CID 115518687

IUPAC1-fluoro-4-methyl-2-(4,4,4-trifluorobutoxy)benzene
SMILESCc1ccc(F)c(OCCCC(F)(F)F)c1
InChIInChI=1S/C11H12F4O/c1-8-3-4-9(12)10(7-8)16-6-2-5-11(13,14)15/h3-4,7H,2,5-6H2,1H3
InChIKeyZYFPMVIQXIKNJN-UHFFFAOYSA-N
MW236.21 g/mol
LogP3.86
Rot. Bonds4

About 1-fluoro-4-methyl-2-(4,4,4-trifluorobutoxy)benzene

1-fluoro-4-methyl-2-(4,4,4-trifluorobutoxy)benzene (PubChem CID 115518687) has the molecular formula C11H12F4O and a molecular weight of 236.21 g/mol. Its IUPAC name is 1-fluoro-4-methyl-2-(4,4,4-trifluorobutoxy)benzene.

Molecular Properties

Compound Name1-fluoro-4-methyl-2-(4,4,4-trifluorobutoxy)benzene
PubChem CID115518687
Molecular FormulaC11H12F4O
Molecular Weight236.21 g/mol
Exact Mass236.08
IUPAC Name1-fluoro-4-methyl-2-(4,4,4-trifluorobutoxy)benzene
SMILESCc1ccc(F)c(OCCCC(F)(F)F)c1
InChIInChI=1S/C11H12F4O/c1-8-3-4-9(12)10(7-8)16-6-2-5-11(13,14)15/h3-4,7H,2,5-6H2,1H3
InChIKeyZYFPMVIQXIKNJN-UHFFFAOYSA-N
XLogP3.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-fluoro-4-methyl-2-(2,2,2-trifluoroethoxy)benzene
CID 145227334
2-amino-5-(2-fluoro-5-methylphenoxy)-2-methylpentan-1-ol
CID 64855935
ethane;1-fluoro-4-methyl-2-propoxybenzene
CID 162531945
1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanol
CID 113326521
4-methyl-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 113326212
2-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 113327213
1-fluoro-4-methyl-2-(4-methylpentoxy)benzene
CID 83168254
2-amino-2-ethyl-5-(2-fluoro-5-methylphenoxy)pentanenitrile
CID 106804842
potassium trifluoro-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]boranuide
CID 115514502
1-fluoro-4-methyl-2-(3-methylbutoxy)benzene
CID 64854132
5-(2-fluoro-5-methylphenoxy)pentan-2-amine
CID 64853835
N-ethyl-1-[4-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 115513259

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-methyl-2-(4,4,4-trifluorobutoxy)benzene?
The IUPAC name of 1-fluoro-4-methyl-2-(4,4,4-trifluorobutoxy)benzene (CID 115518687) is 1-fluoro-4-methyl-2-(4,4,4-trifluorobutoxy)benzene.
What is the SMILES notation for 1-fluoro-4-methyl-2-(4,4,4-trifluorobutoxy)benzene?
The canonical SMILES for 1-fluoro-4-methyl-2-(4,4,4-trifluorobutoxy)benzene is Cc1ccc(F)c(OCCCC(F)(F)F)c1.
What is the InChIKey of 1-fluoro-4-methyl-2-(4,4,4-trifluorobutoxy)benzene?
The InChIKey is ZYFPMVIQXIKNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4O/c1-8-3-4-9(12)10(7-8)16-6-2-5-11(13,14)15/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 1-fluoro-4-methyl-2-(4,4,4-trifluorobutoxy)benzene?
1-fluoro-4-methyl-2-(4,4,4-trifluorobutoxy)benzene has a molecular weight of 236.21 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-methyl-2-(4,4,4-trifluorobutoxy)benzene is sourced from PubChem (CID 115518687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).