1-fluoro-3,3-dimethyl-1-(4-phenylphenoxy)butan-2-one

C18H19FO2 — CID 13078447

IUPAC1-fluoro-3,3-dimethyl-1-(4-phenylphenoxy)butan-2-one
SMILESCC(C)(C)C(=O)C(F)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H19FO2/c1-18(2,3)16(20)17(19)21-15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12,17H,1-3H3
InChIKeyFSGKSNWFOGTXPS-UHFFFAOYSA-N
MW286.35 g/mol
LogP4.64
Rot. Bonds4

About 1-fluoro-3,3-dimethyl-1-(4-phenylphenoxy)butan-2-one

1-fluoro-3,3-dimethyl-1-(4-phenylphenoxy)butan-2-one (PubChem CID 13078447) has the molecular formula C18H19FO2 and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-fluoro-3,3-dimethyl-1-(4-phenylphenoxy)butan-2-one.

Molecular Properties

Compound Name1-fluoro-3,3-dimethyl-1-(4-phenylphenoxy)butan-2-one
PubChem CID13078447
Molecular FormulaC18H19FO2
Molecular Weight286.35 g/mol
Exact Mass286.14
IUPAC Name1-fluoro-3,3-dimethyl-1-(4-phenylphenoxy)butan-2-one
SMILESCC(C)(C)C(=O)C(F)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H19FO2/c1-18(2,3)16(20)17(19)21-15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12,17H,1-3H3
InChIKeyFSGKSNWFOGTXPS-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[fluoro(fluoro)methoxy]-4-phenylbenzene
CID 172516407
sulfanium;fluoroform;1-methoxy-4-(4-phenylphenyl)benzene
CID 162208171
ethyl 4-bromo-2,2-dimethyl-3-oxo-4-(4-phenylphenoxy)butanoate
CID 54093531
1-(1,1,1,3,3-pentafluoropropan-2-yloxy)-4-phenylbenzene
CID 150268284
methyl (2R)-2-(4-phenylphenoxy)propanoate
CID 7085245
3-[4-(difluoromethoxy)phenyl]benzoic acid
CID 71025160
N-phenyl-2-(4-phenylphenoxy)propanamide
CID 2969640
N-(4-methoxyphenyl)-2-(4-phenylphenoxy)propanamide
CID 4951720
(2R)-1-(4-methoxyphenyl)-2-(4-phenylphenoxy)propan-1-one
CID 2571565
4-methyl-3-(4-phenylphenoxy)hexan-2-one
CID 67565039
ethyl 2-(4-phenylphenoxy)propanoate
CID 10956576
3-(4-methoxyphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 133241025

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3,3-dimethyl-1-(4-phenylphenoxy)butan-2-one?
The IUPAC name of 1-fluoro-3,3-dimethyl-1-(4-phenylphenoxy)butan-2-one (CID 13078447) is 1-fluoro-3,3-dimethyl-1-(4-phenylphenoxy)butan-2-one.
What is the SMILES notation for 1-fluoro-3,3-dimethyl-1-(4-phenylphenoxy)butan-2-one?
The canonical SMILES for 1-fluoro-3,3-dimethyl-1-(4-phenylphenoxy)butan-2-one is CC(C)(C)C(=O)C(F)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-fluoro-3,3-dimethyl-1-(4-phenylphenoxy)butan-2-one?
The InChIKey is FSGKSNWFOGTXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO2/c1-18(2,3)16(20)17(19)21-15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12,17H,1-3H3.
What are the key properties of 1-fluoro-3,3-dimethyl-1-(4-phenylphenoxy)butan-2-one?
1-fluoro-3,3-dimethyl-1-(4-phenylphenoxy)butan-2-one has a molecular weight of 286.35 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3,3-dimethyl-1-(4-phenylphenoxy)butan-2-one is sourced from PubChem (CID 13078447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).