1-(4-fluoro-2-methylphenyl)-4,4-dimethylpentan-2-one

C14H19FO — CID 114347218

IUPAC1-(4-fluoro-2-methylphenyl)-4,4-dimethylpentan-2-one
SMILESCc1cc(F)ccc1CC(=O)CC(C)(C)C
InChIInChI=1S/C14H19FO/c1-10-7-12(15)6-5-11(10)8-13(16)9-14(2,3)4/h5-7H,8-9H2,1-4H3
InChIKeyBTJDTZQCQHVDJB-UHFFFAOYSA-N
MW222.30 g/mol
LogP3.68
Rot. Bonds3

About 1-(4-fluoro-2-methylphenyl)-4,4-dimethylpentan-2-one

1-(4-fluoro-2-methylphenyl)-4,4-dimethylpentan-2-one (PubChem CID 114347218) has the molecular formula C14H19FO and a molecular weight of 222.30 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-4,4-dimethylpentan-2-one
PubChem CID114347218
Molecular FormulaC14H19FO
Molecular Weight222.30 g/mol
Exact Mass222.14
IUPAC Name1-(4-fluoro-2-methylphenyl)-4,4-dimethylpentan-2-one
SMILESCc1cc(F)ccc1CC(=O)CC(C)(C)C
InChIInChI=1S/C14H19FO/c1-10-7-12(15)6-5-11(10)8-13(16)9-14(2,3)4/h5-7H,8-9H2,1-4H3
InChIKeyBTJDTZQCQHVDJB-UHFFFAOYSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.30
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-2-one
CID 114347174
1-bromo-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 130882304
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
1-(dimethylamino)-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 114347298
4-(dimethylamino)-1-(4-fluoro-2-methylphenyl)butan-2-one
CID 114347338
1-(2-fluoro-4-methylphenyl)-2-(4-fluoro-2-methylphenyl)ethanone
CID 115812673
1,1-difluoro-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 114347353
4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)butan-2-one
CID 103311604
1-cyclopentyl-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 115812569
1-(cyclopropylamino)-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 114350364
ethane;1-ethyl-4-fluoro-2-methylbenzene
CID 143471886
2-(4-fluoro-2-methylphenyl)-1-phenylethanone
CID 114347156

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)-4,4-dimethylpentan-2-one?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-4,4-dimethylpentan-2-one (CID 114347218) is 1-(4-fluoro-2-methylphenyl)-4,4-dimethylpentan-2-one.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-4,4-dimethylpentan-2-one?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-4,4-dimethylpentan-2-one is Cc1cc(F)ccc1CC(=O)CC(C)(C)C.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-4,4-dimethylpentan-2-one?
The InChIKey is BTJDTZQCQHVDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO/c1-10-7-12(15)6-5-11(10)8-13(16)9-14(2,3)4/h5-7H,8-9H2,1-4H3.
What are the key properties of 1-(4-fluoro-2-methylphenyl)-4,4-dimethylpentan-2-one?
1-(4-fluoro-2-methylphenyl)-4,4-dimethylpentan-2-one has a molecular weight of 222.30 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-4,4-dimethylpentan-2-one is sourced from PubChem (CID 114347218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).