1-(4-tert-butylphenyl)-1-chlorobutan-2-one

C14H19ClO — CID 82161268

IUPAC1-(4-tert-butylphenyl)-1-chlorobutan-2-one
SMILESCCC(=O)C(Cl)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H19ClO/c1-5-12(16)13(15)10-6-8-11(9-7-10)14(2,3)4/h6-9,13H,5H2,1-4H3
InChIKeyINAPCUDMJVGLGI-UHFFFAOYSA-N
MW238.76 g/mol
LogP4.24
Rot. Bonds3

About 1-(4-tert-butylphenyl)-1-chlorobutan-2-one

1-(4-tert-butylphenyl)-1-chlorobutan-2-one (PubChem CID 82161268) has the molecular formula C14H19ClO and a molecular weight of 238.76 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-1-chlorobutan-2-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-1-chlorobutan-2-one
PubChem CID82161268
Molecular FormulaC14H19ClO
Molecular Weight238.76 g/mol
Exact Mass238.11
IUPAC Name1-(4-tert-butylphenyl)-1-chlorobutan-2-one
SMILESCCC(=O)C(Cl)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H19ClO/c1-5-12(16)13(15)10-6-8-11(9-7-10)14(2,3)4/h6-9,13H,5H2,1-4H3
InChIKeyINAPCUDMJVGLGI-UHFFFAOYSA-N
XLogP4.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butylphenyl)-2-chloroacetamide
CID 62226048
1-(4-tert-butylphenyl)-1-ethoxybutan-2-one
CID 83225500
1-chloro-1-(4-propan-2-yloxyphenyl)butan-2-one
CID 82161492
3-(4-tert-butylphenyl)-3-chloropropanoic acid
CID 82366777
1-chloro-1-(4-piperidin-1-ylphenyl)butan-2-one
CID 82161000
1-chloro-1-(3-methylphenyl)butan-2-one
CID 82161739
1-(4-tert-butylphenyl)propan-1-ol
CID 3279311
ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate
CID 94376486
2-chloro-N,N-diethyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 62225357
2-(4-tert-butylphenyl)pentanamide
CID 10728355
ethyl 2-(4-tert-butylphenyl)-2-fluoroacetate
CID 79367067
2-(4-tert-butylphenyl)-2-hydroxyacetic acid
CID 20532744

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-1-chlorobutan-2-one?
The IUPAC name of 1-(4-tert-butylphenyl)-1-chlorobutan-2-one (CID 82161268) is 1-(4-tert-butylphenyl)-1-chlorobutan-2-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-1-chlorobutan-2-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-1-chlorobutan-2-one is CCC(=O)C(Cl)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-1-chlorobutan-2-one?
The InChIKey is INAPCUDMJVGLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO/c1-5-12(16)13(15)10-6-8-11(9-7-10)14(2,3)4/h6-9,13H,5H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-1-chlorobutan-2-one?
1-(4-tert-butylphenyl)-1-chlorobutan-2-one has a molecular weight of 238.76 g/mol, XLogP of 4.24, 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)-1-chlorobutan-2-one is sourced from PubChem (CID 82161268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).