1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene

C11H12F4O — CID 118334273

IUPAC1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene
SMILESCC(C)(C)c1cccc(OC(F)(F)F)c1F
InChIInChI=1S/C11H12F4O/c1-10(2,3)7-5-4-6-8(9(7)12)16-11(13,14)15/h4-6H,1-3H3
InChIKeyNMYRATQNUAPFMQ-UHFFFAOYSA-N
MW236.21 g/mol
LogP4.02
Rot. Bonds1

About 1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene

1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene (PubChem CID 118334273) has the molecular formula C11H12F4O and a molecular weight of 236.21 g/mol. Its IUPAC name is 1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene
PubChem CID118334273
Molecular FormulaC11H12F4O
Molecular Weight236.21 g/mol
Exact Mass236.08
IUPAC Name1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene
SMILESCC(C)(C)c1cccc(OC(F)(F)F)c1F
InChIInChI=1S/C11H12F4O/c1-10(2,3)7-5-4-6-8(9(7)12)16-11(13,14)15/h4-6H,1-3H3
InChIKeyNMYRATQNUAPFMQ-UHFFFAOYSA-N
XLogP4.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-fluoro-1-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethoxy)benzene
CID 118333609
2-fluoro-3-(trifluoromethoxy)aniline
CID 25210503
2-fluoro-3-(trifluoromethoxy)benzoyl fluoride
CID 88701433
3,3-dimethyl-2-[2-(trifluoromethoxy)phenyl]butan-2-ol
CID 113302790
2-fluoro-1-methoxy-3-(trifluoromethyl)benzene
CID 2774768
2,4-ditert-butyl-1-(trifluoromethoxy)benzene
CID 164683677
(S)-N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 167713078
1-(3-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]ethanol
CID 62787438
1-(2-methylphenyl)-1-[2-(trifluoromethoxy)phenyl]ethanol
CID 62787433
2-bromo-1-[2-fluoro-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134619087
1-cyclopropyl-1-[2-(trifluoromethoxy)phenyl]ethanamine
CID 115002546
1-methyl-2-(trifluoromethoxy)benzene
CID 159717363

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene?
The IUPAC name of 1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene (CID 118334273) is 1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene?
The canonical SMILES for 1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene is CC(C)(C)c1cccc(OC(F)(F)F)c1F.
What is the InChIKey of 1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene?
The InChIKey is NMYRATQNUAPFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4O/c1-10(2,3)7-5-4-6-8(9(7)12)16-11(13,14)15/h4-6H,1-3H3.
What are the key properties of 1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene?
1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene has a molecular weight of 236.21 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 118334273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).