4-tert-butyl-2-(3-ethoxyphenyl)-1-fluorobenzene

C18H21FO — CID 58049401

IUPAC4-tert-butyl-2-(3-ethoxyphenyl)-1-fluorobenzene
SMILESCCOc1cccc(-c2cc(C(C)(C)C)ccc2F)c1
InChIInChI=1S/C18H21FO/c1-5-20-15-8-6-7-13(11-15)16-12-14(18(2,3)4)9-10-17(16)19/h6-12H,5H2,1-4H3
InChIKeyAYUHGMIKPIQNTF-UHFFFAOYSA-N
MW272.36 g/mol
LogP5.19
Rot. Bonds3

About 4-tert-butyl-2-(3-ethoxyphenyl)-1-fluorobenzene

4-tert-butyl-2-(3-ethoxyphenyl)-1-fluorobenzene (PubChem CID 58049401) has the molecular formula C18H21FO and a molecular weight of 272.36 g/mol. Its IUPAC name is 4-tert-butyl-2-(3-ethoxyphenyl)-1-fluorobenzene.

Molecular Properties

Compound Name4-tert-butyl-2-(3-ethoxyphenyl)-1-fluorobenzene
PubChem CID58049401
Molecular FormulaC18H21FO
Molecular Weight272.36 g/mol
Exact Mass272.16
IUPAC Name4-tert-butyl-2-(3-ethoxyphenyl)-1-fluorobenzene
SMILESCCOc1cccc(-c2cc(C(C)(C)C)ccc2F)c1
InChIInChI=1S/C18H21FO/c1-5-20-15-8-6-7-13(11-15)16-12-14(18(2,3)4)9-10-17(16)19/h6-12H,5H2,1-4H3
InChIKeyAYUHGMIKPIQNTF-UHFFFAOYSA-N
XLogP5.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.36
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-tert-butyl-1-fluoro-2-[3-(trifluoromethoxy)phenyl]benzene
CID 58049422
2-(3-ethoxyphenyl)-6-fluoroaniline
CID 107602864
1-tert-butyl-4-[2-(3-ethoxyphenoxy)ethoxy]benzene
CID 177106556
3-[2-(3-ethoxyphenyl)-3-fluorophenyl]benzonitrile
CID 70306985
CID 88533014
CID 88533014
2-(3-ethoxyphenyl)aniline
CID 57482711
4-tert-butyl-2-(4-chlorophenyl)-1-fluorobenzene
CID 58049394
4-tert-butyl-1-fluoro-2-(4-methylphenyl)benzene
CID 58049386
3-(3-ethoxyphenyl)-1H-pyridin-2-one
CID 53217766
4-tert-butyl-1-(3-tert-butylphenyl)-2-fluorobenzene
CID 168798404
3-[3-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]phenoxy]propanoic acid
CID 166242302
1-fluoro-4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzene
CID 134629043

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(3-ethoxyphenyl)-1-fluorobenzene?
The IUPAC name of 4-tert-butyl-2-(3-ethoxyphenyl)-1-fluorobenzene (CID 58049401) is 4-tert-butyl-2-(3-ethoxyphenyl)-1-fluorobenzene.
What is the SMILES notation for 4-tert-butyl-2-(3-ethoxyphenyl)-1-fluorobenzene?
The canonical SMILES for 4-tert-butyl-2-(3-ethoxyphenyl)-1-fluorobenzene is CCOc1cccc(-c2cc(C(C)(C)C)ccc2F)c1.
What is the InChIKey of 4-tert-butyl-2-(3-ethoxyphenyl)-1-fluorobenzene?
The InChIKey is AYUHGMIKPIQNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FO/c1-5-20-15-8-6-7-13(11-15)16-12-14(18(2,3)4)9-10-17(16)19/h6-12H,5H2,1-4H3.
What are the key properties of 4-tert-butyl-2-(3-ethoxyphenyl)-1-fluorobenzene?
4-tert-butyl-2-(3-ethoxyphenyl)-1-fluorobenzene has a molecular weight of 272.36 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(3-ethoxyphenyl)-1-fluorobenzene is sourced from PubChem (CID 58049401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).