1-(4-tert-butylphenyl)-4-(2,2-difluoroethoxy)butan-2-one

C16H22F2O2 — CID 103147080

IUPAC1-(4-tert-butylphenyl)-4-(2,2-difluoroethoxy)butan-2-one
SMILESCC(C)(C)c1ccc(CC(=O)CCOCC(F)F)cc1
InChIInChI=1S/C16H22F2O2/c1-16(2,3)13-6-4-12(5-7-13)10-14(19)8-9-20-11-15(17)18/h4-7,15H,8-11H2,1-3H3
InChIKeyBQNPRPXAPWMUHX-UHFFFAOYSA-N
MW284.35 g/mol
LogP3.77
Rot. Bonds7

About 1-(4-tert-butylphenyl)-4-(2,2-difluoroethoxy)butan-2-one

1-(4-tert-butylphenyl)-4-(2,2-difluoroethoxy)butan-2-one (PubChem CID 103147080) has the molecular formula C16H22F2O2 and a molecular weight of 284.35 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-4-(2,2-difluoroethoxy)butan-2-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-4-(2,2-difluoroethoxy)butan-2-one
PubChem CID103147080
Molecular FormulaC16H22F2O2
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name1-(4-tert-butylphenyl)-4-(2,2-difluoroethoxy)butan-2-one
SMILESCC(C)(C)c1ccc(CC(=O)CCOCC(F)F)cc1
InChIInChI=1S/C16H22F2O2/c1-16(2,3)13-6-4-12(5-7-13)10-14(19)8-9-20-11-15(17)18/h4-7,15H,8-11H2,1-3H3
InChIKeyBQNPRPXAPWMUHX-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-4-(2,2-difluoroethoxy)butan-2-one
CID 103147131
1-(4-tert-butylphenyl)-4-methoxybutan-2-one
CID 62619886
1-(4-chloro-3-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-one
CID 107884141
4-(2,2-difluoroethoxy)-1-(3-fluorophenyl)butan-2-one
CID 103147085
1-(4-tert-butylphenyl)-4-hydroxybutan-2-one
CID 141254494
1-(4-tert-butylphenyl)-4-chlorobutan-2-one
CID 57224368
5-amino-1-(4-tert-butylphenyl)hexan-2-one
CID 116571711
1-(4-tert-butylphenyl)-3-chloropropan-2-one
CID 87878466
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-2-one
CID 63409816
1-[4-(2,2-dimethylpropyl)phenyl]-4-(2-propoxyethoxy)butan-2-one
CID 164986754
1-(4-tert-butylphenyl)-2-(2,2-difluoroethoxy)ethanol
CID 82006561
1-(2,2-difluoroethoxy)-4-methylpentan-3-one
CID 103147305

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-4-(2,2-difluoroethoxy)butan-2-one?
The IUPAC name of 1-(4-tert-butylphenyl)-4-(2,2-difluoroethoxy)butan-2-one (CID 103147080) is 1-(4-tert-butylphenyl)-4-(2,2-difluoroethoxy)butan-2-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-4-(2,2-difluoroethoxy)butan-2-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-4-(2,2-difluoroethoxy)butan-2-one is CC(C)(C)c1ccc(CC(=O)CCOCC(F)F)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-4-(2,2-difluoroethoxy)butan-2-one?
The InChIKey is BQNPRPXAPWMUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2O2/c1-16(2,3)13-6-4-12(5-7-13)10-14(19)8-9-20-11-15(17)18/h4-7,15H,8-11H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-4-(2,2-difluoroethoxy)butan-2-one?
1-(4-tert-butylphenyl)-4-(2,2-difluoroethoxy)butan-2-one has a molecular weight of 284.35 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-4-(2,2-difluoroethoxy)butan-2-one is sourced from PubChem (CID 103147080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).