(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone

C21H22F4O2 — CID 144950312

IUPAC(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
SMILESCC(C)(C)Oc1ccc(C(=O)c2c(F)c(F)c(C(C)(C)C)c(F)c2F)cc1
InChIInChI=1S/C21H22F4O2/c1-20(2,3)14-17(24)15(22)13(16(23)18(14)25)19(26)11-7-9-12(10-8-11)27-21(4,5)6/h7-10H,1-6H3
InChIKeyPJPCTDHDHOPREI-UHFFFAOYSA-N
MW382.40 g/mol
LogP5.95
Rot. Bonds3

About (4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone

(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone (PubChem CID 144950312) has the molecular formula C21H22F4O2 and a molecular weight of 382.40 g/mol. Its IUPAC name is (4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone.

Molecular Properties

Compound Name(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
PubChem CID144950312
Molecular FormulaC21H22F4O2
Molecular Weight382.40 g/mol
Exact Mass382.16
IUPAC Name(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
SMILESCC(C)(C)Oc1ccc(C(=O)c2c(F)c(F)c(C(C)(C)C)c(F)c2F)cc1
InChIInChI=1S/C21H22F4O2/c1-20(2,3)14-17(24)15(22)13(16(23)18(14)25)19(26)11-7-9-12(10-8-11)27-21(4,5)6/h7-10H,1-6H3
InChIKeyPJPCTDHDHOPREI-UHFFFAOYSA-N
XLogP5.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.40
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3,4-difluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 146005344
(2,6-dichlorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 146005376
(2,6-dimethoxyphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 141016567
[4-[(2-methylpropan-2-yl)oxy]phenyl]-(2,4,6-trimethylphenyl)methanone
CID 141016400
(2,4-difluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 146005353
(5-chloro-2-fluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 146005384
[4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]phenyl]-(4-propan-2-ylphenyl)methanone
CID 145003434
[4-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 146005383
(4-tert-butylphenyl)-[4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenoxy]benzoyl]phenyl]methanone
CID 162436505
[4-(2-methoxypropan-2-yl)phenyl]-[4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]phenyl]methanone
CID 145003401
2,2,3,3,3-pentafluoro-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-1-one
CID 146005397
2,2-dimethyl-1-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenyl]propan-1-one
CID 155206857

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone?
The IUPAC name of (4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone (CID 144950312) is (4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone.
What is the SMILES notation for (4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone?
The canonical SMILES for (4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone is CC(C)(C)Oc1ccc(C(=O)c2c(F)c(F)c(C(C)(C)C)c(F)c2F)cc1.
What is the InChIKey of (4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone?
The InChIKey is PJPCTDHDHOPREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4O2/c1-20(2,3)14-17(24)15(22)13(16(23)18(14)25)19(26)11-7-9-12(10-8-11)27-21(4,5)6/h7-10H,1-6H3.
What are the key properties of (4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone?
(4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone has a molecular weight of 382.40 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2,3,5,6-tetrafluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone is sourced from PubChem (CID 144950312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).