4,4-difluoro-1-[4-(2-methylpropyl)phenyl]butane-1,3-dione

C14H16F2O2 — CID 43118308

IUPAC4,4-difluoro-1-[4-(2-methylpropyl)phenyl]butane-1,3-dione
SMILESCC(C)Cc1ccc(C(=O)CC(=O)C(F)F)cc1
InChIInChI=1S/C14H16F2O2/c1-9(2)7-10-3-5-11(6-4-10)12(17)8-13(18)14(15)16/h3-6,9,14H,7-8H2,1-2H3
InChIKeyPRNLJVAIBQFYAJ-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.29
Rot. Bonds6

About 4,4-difluoro-1-[4-(2-methylpropyl)phenyl]butane-1,3-dione

4,4-difluoro-1-[4-(2-methylpropyl)phenyl]butane-1,3-dione (PubChem CID 43118308) has the molecular formula C14H16F2O2 and a molecular weight of 254.28 g/mol. Its IUPAC name is 4,4-difluoro-1-[4-(2-methylpropyl)phenyl]butane-1,3-dione.

Molecular Properties

Compound Name4,4-difluoro-1-[4-(2-methylpropyl)phenyl]butane-1,3-dione
PubChem CID43118308
Molecular FormulaC14H16F2O2
Molecular Weight254.28 g/mol
Exact Mass254.11
IUPAC Name4,4-difluoro-1-[4-(2-methylpropyl)phenyl]butane-1,3-dione
SMILESCC(C)Cc1ccc(C(=O)CC(=O)C(F)F)cc1
InChIInChI=1S/C14H16F2O2/c1-9(2)7-10-3-5-11(6-4-10)12(17)8-13(18)14(15)16/h3-6,9,14H,7-8H2,1-2H3
InChIKeyPRNLJVAIBQFYAJ-UHFFFAOYSA-N
XLogP3.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4,4-difluoro-1-(4-methoxyphenyl)butane-1,3-dione
CID 2782518
1-(4-fluorophenyl)-2-[4-(2-methylpropyl)phenyl]ethanone
CID 165436365
1-[4-(2-methylpropyl)phenyl]-3-sulfanylpropan-1-one
CID 94684203
3-(2,2-difluoroethoxy)-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 103206458
1-[4-(2-methylpropyl)phenyl]decan-1-one
CID 65449495
(2S)-2-chloro-1-[4-(2-methylpropyl)phenyl]propan-1-one
CID 6931819
N-[2-[4-(2-methylpropyl)phenyl]-2-oxoethyl]cyclopropanecarboxamide
CID 94272830
2-(3,4-dimethylphenyl)-1-[4-(2-methylpropyl)phenyl]ethanone
CID 63491622
N-(3-hydroxypropyl)-4-(2-methylpropyl)benzamide
CID 98014815
(4-iodophenyl)-[4-(2-methylpropyl)phenyl]methanone
CID 43338104
2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
CID 23168110
amino 4-(2-methylpropyl)benzoate
CID 163714335

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-[4-(2-methylpropyl)phenyl]butane-1,3-dione?
The IUPAC name of 4,4-difluoro-1-[4-(2-methylpropyl)phenyl]butane-1,3-dione (CID 43118308) is 4,4-difluoro-1-[4-(2-methylpropyl)phenyl]butane-1,3-dione.
What is the SMILES notation for 4,4-difluoro-1-[4-(2-methylpropyl)phenyl]butane-1,3-dione?
The canonical SMILES for 4,4-difluoro-1-[4-(2-methylpropyl)phenyl]butane-1,3-dione is CC(C)Cc1ccc(C(=O)CC(=O)C(F)F)cc1.
What is the InChIKey of 4,4-difluoro-1-[4-(2-methylpropyl)phenyl]butane-1,3-dione?
The InChIKey is PRNLJVAIBQFYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O2/c1-9(2)7-10-3-5-11(6-4-10)12(17)8-13(18)14(15)16/h3-6,9,14H,7-8H2,1-2H3.
What are the key properties of 4,4-difluoro-1-[4-(2-methylpropyl)phenyl]butane-1,3-dione?
4,4-difluoro-1-[4-(2-methylpropyl)phenyl]butane-1,3-dione has a molecular weight of 254.28 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-[4-(2-methylpropyl)phenyl]butane-1,3-dione is sourced from PubChem (CID 43118308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).