1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)ethanone

C18H18ClFO — CID 63410452

IUPAC1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)ethanone
SMILESCC(C)(C)c1ccc(C(=O)Cc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C18H18ClFO/c1-18(2,3)14-7-4-12(5-8-14)17(21)10-13-6-9-15(20)11-16(13)19/h4-9,11H,10H2,1-3H3
InChIKeyZDUOPBRCXXHBAO-UHFFFAOYSA-N
MW304.79 g/mol
LogP5.20
Rot. Bonds3

About 1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)ethanone

1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)ethanone (PubChem CID 63410452) has the molecular formula C18H18ClFO and a molecular weight of 304.79 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)ethanone
PubChem CID63410452
Molecular FormulaC18H18ClFO
Molecular Weight304.79 g/mol
Exact Mass304.10
IUPAC Name1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)ethanone
SMILESCC(C)(C)c1ccc(C(=O)Cc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C18H18ClFO/c1-18(2,3)14-7-4-12(5-8-14)17(21)10-13-6-9-15(20)11-16(13)19/h4-9,11H,10H2,1-3H3
InChIKeyZDUOPBRCXXHBAO-UHFFFAOYSA-N
XLogP5.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.79
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2-chloro-4-fluorophenyl)-1-(4-propan-2-yloxyphenyl)ethanone
CID 63410238
2-(2-chloro-4-fluorophenyl)-1-(3,4-dimethoxyphenyl)ethanone
CID 62621300
2-(2-chloro-4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 106865778
1-(2-chloro-4-fluorophenyl)-5,5-dimethylhexan-2-one
CID 63034237
2-(2-chloro-4-fluorophenyl)-1-(4-cyclopropyloxyphenyl)ethanone
CID 114518830
1-(2-chloro-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047987
1-(4-tert-butylphenyl)-2-(2-chloro-6-fluorophenyl)ethanone
CID 43337746
4-[(2-chloro-4-fluorophenyl)methylamino]-N-methylbenzamide
CID 103605319
2-(2-chloro-5-fluorophenyl)-1-(4-chlorophenyl)ethanone
CID 102617587
2-(3-bromo-5-fluoro-2-methylphenyl)-1-(4-tert-butylphenyl)ethanone
CID 158971533
3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-one
CID 116611484
2-(2-chloro-4-fluorophenyl)-1-(2,3-difluoro-4-methylphenyl)ethanone
CID 107512602

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)ethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)ethanone (CID 63410452) is 1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)ethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)ethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)ethanone is CC(C)(C)c1ccc(C(=O)Cc2ccc(F)cc2Cl)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)ethanone?
The InChIKey is ZDUOPBRCXXHBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFO/c1-18(2,3)14-7-4-12(5-8-14)17(21)10-13-6-9-15(20)11-16(13)19/h4-9,11H,10H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)ethanone?
1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)ethanone has a molecular weight of 304.79 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)ethanone is sourced from PubChem (CID 63410452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).