4-tert-butyl-1-fluoro-2-[3-(trifluoromethoxy)phenyl]benzene

C17H16F4O — CID 58049422

IUPAC4-tert-butyl-1-fluoro-2-[3-(trifluoromethoxy)phenyl]benzene
SMILESCC(C)(C)c1ccc(F)c(-c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C17H16F4O/c1-16(2,3)12-7-8-15(18)14(10-12)11-5-4-6-13(9-11)22-17(19,20)21/h4-10H,1-3H3
InChIKeyOXLRVRORYXFXHX-UHFFFAOYSA-N
MW312.31 g/mol
LogP5.69
Rot. Bonds2

About 4-tert-butyl-1-fluoro-2-[3-(trifluoromethoxy)phenyl]benzene

4-tert-butyl-1-fluoro-2-[3-(trifluoromethoxy)phenyl]benzene (PubChem CID 58049422) has the molecular formula C17H16F4O and a molecular weight of 312.31 g/mol. Its IUPAC name is 4-tert-butyl-1-fluoro-2-[3-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name4-tert-butyl-1-fluoro-2-[3-(trifluoromethoxy)phenyl]benzene
PubChem CID58049422
Molecular FormulaC17H16F4O
Molecular Weight312.31 g/mol
Exact Mass312.11
IUPAC Name4-tert-butyl-1-fluoro-2-[3-(trifluoromethoxy)phenyl]benzene
SMILESCC(C)(C)c1ccc(F)c(-c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C17H16F4O/c1-16(2,3)12-7-8-15(18)14(10-12)11-5-4-6-13(9-11)22-17(19,20)21/h4-10H,1-3H3
InChIKeyOXLRVRORYXFXHX-UHFFFAOYSA-N
XLogP5.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.31
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-fluoro-4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzene
CID 134629043
4-tert-butyl-2-(3-ethoxyphenyl)-1-fluorobenzene
CID 58049401
1,2-difluoro-3-[3-(trifluoromethoxy)phenyl]benzene
CID 22355337
1-methyl-2-[3-(trifluoromethoxy)phenyl]benzene
CID 18715807
1-fluoro-2-methoxy-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118821679
2-[2-[3-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]ethanamine
CID 134622608
1,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]benzene
CID 57085724
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
3-methyl-4-[3-(trifluoromethoxy)phenyl]thiophene
CID 145460723
2-fluoro-3-[3-(trifluoromethoxy)phenyl]aniline
CID 134624108
4-methyl-2,6-bis[3-(trifluoromethoxy)phenyl]aniline
CID 23628482
5-fluoro-2-[3-(trifluoromethoxy)phenyl]phenol
CID 79018315

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-fluoro-2-[3-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 4-tert-butyl-1-fluoro-2-[3-(trifluoromethoxy)phenyl]benzene (CID 58049422) is 4-tert-butyl-1-fluoro-2-[3-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 4-tert-butyl-1-fluoro-2-[3-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 4-tert-butyl-1-fluoro-2-[3-(trifluoromethoxy)phenyl]benzene is CC(C)(C)c1ccc(F)c(-c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 4-tert-butyl-1-fluoro-2-[3-(trifluoromethoxy)phenyl]benzene?
The InChIKey is OXLRVRORYXFXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4O/c1-16(2,3)12-7-8-15(18)14(10-12)11-5-4-6-13(9-11)22-17(19,20)21/h4-10H,1-3H3.
What are the key properties of 4-tert-butyl-1-fluoro-2-[3-(trifluoromethoxy)phenyl]benzene?
4-tert-butyl-1-fluoro-2-[3-(trifluoromethoxy)phenyl]benzene has a molecular weight of 312.31 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-fluoro-2-[3-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 58049422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).