2-fluoro-1-methyl-3-(4,4,4-trifluorobutoxy)benzene

C11H12F4O — CID 107661943

IUPAC2-fluoro-1-methyl-3-(4,4,4-trifluorobutoxy)benzene
SMILESCc1cccc(OCCCC(F)(F)F)c1F
InChIInChI=1S/C11H12F4O/c1-8-4-2-5-9(10(8)12)16-7-3-6-11(13,14)15/h2,4-5H,3,6-7H2,1H3
InChIKeySHFMBJFBTMKUQJ-UHFFFAOYSA-N
MW236.21 g/mol
LogP3.86
Rot. Bonds4

About 2-fluoro-1-methyl-3-(4,4,4-trifluorobutoxy)benzene

2-fluoro-1-methyl-3-(4,4,4-trifluorobutoxy)benzene (PubChem CID 107661943) has the molecular formula C11H12F4O and a molecular weight of 236.21 g/mol. Its IUPAC name is 2-fluoro-1-methyl-3-(4,4,4-trifluorobutoxy)benzene.

Molecular Properties

Compound Name2-fluoro-1-methyl-3-(4,4,4-trifluorobutoxy)benzene
PubChem CID107661943
Molecular FormulaC11H12F4O
Molecular Weight236.21 g/mol
Exact Mass236.08
IUPAC Name2-fluoro-1-methyl-3-(4,4,4-trifluorobutoxy)benzene
SMILESCc1cccc(OCCCC(F)(F)F)c1F
InChIInChI=1S/C11H12F4O/c1-8-4-2-5-9(10(8)12)16-7-3-6-11(13,14)15/h2,4-5H,3,6-7H2,1H3
InChIKeySHFMBJFBTMKUQJ-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

5-(2-fluoro-3-methylphenoxy)-2,2-dimethylpentanenitrile
CID 103988316
2-fluoro-1-hexoxy-3-methylbenzene
CID 107662011
1-ethoxy-2-fluoro-3-methylbenzene
CID 59732440
1-but-3-ynoxy-2-fluoro-3-methylbenzene
CID 103988403
1-(bromomethyl)-3-methyl-2-(4,4,4-trifluorobutoxy)benzene
CID 112614188
6-(2-fluoro-3-methylphenoxy)hexan-2-ol
CID 107660302
(1S)-1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 82788790
1-fluoro-4-methyl-2-(4,4,4-trifluorobutoxy)benzene
CID 115518687
2-amino-3-(4,4,4-trifluorobutoxy)phenol
CID 114764271
2-[2-(2-fluoro-3-methylphenoxy)ethoxy]ethanamine
CID 107658319
2-methylsulfanyl-6-(4,4,4-trifluorobutoxy)benzonitrile
CID 113385672
methyl 4-(2-fluoro-3-methylphenoxy)butanoate
CID 103988294

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-methyl-3-(4,4,4-trifluorobutoxy)benzene?
The IUPAC name of 2-fluoro-1-methyl-3-(4,4,4-trifluorobutoxy)benzene (CID 107661943) is 2-fluoro-1-methyl-3-(4,4,4-trifluorobutoxy)benzene.
What is the SMILES notation for 2-fluoro-1-methyl-3-(4,4,4-trifluorobutoxy)benzene?
The canonical SMILES for 2-fluoro-1-methyl-3-(4,4,4-trifluorobutoxy)benzene is Cc1cccc(OCCCC(F)(F)F)c1F.
What is the InChIKey of 2-fluoro-1-methyl-3-(4,4,4-trifluorobutoxy)benzene?
The InChIKey is SHFMBJFBTMKUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4O/c1-8-4-2-5-9(10(8)12)16-7-3-6-11(13,14)15/h2,4-5H,3,6-7H2,1H3.
What are the key properties of 2-fluoro-1-methyl-3-(4,4,4-trifluorobutoxy)benzene?
2-fluoro-1-methyl-3-(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 2-fluoro-1-methyl-3-(4,4,4-trifluorobutoxy)benzene is sourced from PubChem (CID 107661943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).