1-(3-fluorophenyl)-3,5,5-trimethylhexan-1-one

C15H21FO — CID 114962701

IUPAC1-(3-fluorophenyl)-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)c1cccc(F)c1)CC(C)(C)C
InChIInChI=1S/C15H21FO/c1-11(10-15(2,3)4)8-14(17)12-6-5-7-13(16)9-12/h5-7,9,11H,8,10H2,1-4H3
InChIKeyPTSBMXOUOXZNIA-UHFFFAOYSA-N
MW236.33 g/mol
LogP4.47
Rot. Bonds4

About 1-(3-fluorophenyl)-3,5,5-trimethylhexan-1-one

1-(3-fluorophenyl)-3,5,5-trimethylhexan-1-one (PubChem CID 114962701) has the molecular formula C15H21FO and a molecular weight of 236.33 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3,5,5-trimethylhexan-1-one
PubChem CID114962701
Molecular FormulaC15H21FO
Molecular Weight236.33 g/mol
Exact Mass236.16
IUPAC Name1-(3-fluorophenyl)-3,5,5-trimethylhexan-1-one
SMILESCC(CC(=O)c1cccc(F)c1)CC(C)(C)C
InChIInChI=1S/C15H21FO/c1-11(10-15(2,3)4)8-14(17)12-6-5-7-13(16)9-12/h5-7,9,11H,8,10H2,1-4H3
InChIKeyPTSBMXOUOXZNIA-UHFFFAOYSA-N
XLogP4.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-[(3-fluorophenyl)methoxy]phenyl]-3,5,5-trimethylhexan-1-one
CID 146006669
(3R)-1-(3-fluorophenyl)-3-iodobutan-1-one
CID 143250883
1-(3-cyclobutylphenyl)-3,5,5-trimethylhexan-1-one
CID 115814546
1-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexan-1-one
CID 146010754
1-[4-[(2,5-difluorophenoxy)methyl]phenyl]-3,5,5-trimethylhexan-1-one
CID 146006222
3-amino-1-(3-fluorophenyl)hexan-1-one
CID 116607934
1-[4-methoxy-3-(trifluoromethyl)phenyl]-3,5,5-trimethylhexan-1-one
CID 146008988
N-(2-chloro-4,4-dimethylpentyl)-3-fluorobenzamide
CID 107156883
5-(3-fluorophenyl)-3,3-dimethyl-5-oxopentanoic acid
CID 146004499
3,5,5-trimethyl-1-thiophen-3-ylhexan-1-one
CID 114975180
3-[2,2-dimethylpropyl(methyl)amino]-1-(3-fluorophenyl)propan-1-one
CID 62643544
1-(2,5-difluorophenyl)-4,6,6-trimethylheptan-2-one
CID 114964020

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3,5,5-trimethylhexan-1-one?
The IUPAC name of 1-(3-fluorophenyl)-3,5,5-trimethylhexan-1-one (CID 114962701) is 1-(3-fluorophenyl)-3,5,5-trimethylhexan-1-one.
What is the SMILES notation for 1-(3-fluorophenyl)-3,5,5-trimethylhexan-1-one?
The canonical SMILES for 1-(3-fluorophenyl)-3,5,5-trimethylhexan-1-one is CC(CC(=O)c1cccc(F)c1)CC(C)(C)C.
What is the InChIKey of 1-(3-fluorophenyl)-3,5,5-trimethylhexan-1-one?
The InChIKey is PTSBMXOUOXZNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO/c1-11(10-15(2,3)4)8-14(17)12-6-5-7-13(16)9-12/h5-7,9,11H,8,10H2,1-4H3.
What are the key properties of 1-(3-fluorophenyl)-3,5,5-trimethylhexan-1-one?
1-(3-fluorophenyl)-3,5,5-trimethylhexan-1-one has a molecular weight of 236.33 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3,5,5-trimethylhexan-1-one is sourced from PubChem (CID 114962701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).