1-(3,5-difluorophenyl)-3-ethoxy-3-methylpentan-2-one

C14H18F2O2 — CID 105405524

IUPAC1-(3,5-difluorophenyl)-3-ethoxy-3-methylpentan-2-one
SMILESCCOC(C)(CC)C(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C14H18F2O2/c1-4-14(3,18-5-2)13(17)8-10-6-11(15)9-12(16)7-10/h6-7,9H,4-5,8H2,1-3H3
InChIKeyKQQOEOXQONXHDD-UHFFFAOYSA-N
MW256.29 g/mol
LogP3.28
Rot. Bonds6

About 1-(3,5-difluorophenyl)-3-ethoxy-3-methylpentan-2-one

1-(3,5-difluorophenyl)-3-ethoxy-3-methylpentan-2-one (PubChem CID 105405524) has the molecular formula C14H18F2O2 and a molecular weight of 256.29 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-ethoxy-3-methylpentan-2-one.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3-ethoxy-3-methylpentan-2-one
PubChem CID105405524
Molecular FormulaC14H18F2O2
Molecular Weight256.29 g/mol
Exact Mass256.13
IUPAC Name1-(3,5-difluorophenyl)-3-ethoxy-3-methylpentan-2-one
SMILESCCOC(C)(CC)C(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C14H18F2O2/c1-4-14(3,18-5-2)13(17)8-10-6-11(15)9-12(16)7-10/h6-7,9H,4-5,8H2,1-3H3
InChIKeyKQQOEOXQONXHDD-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethoxy-3-methyl-1-phenylpentan-2-one
CID 116746963
1-(3,5-difluorophenyl)-3,3-dimethylbutan-2-one
CID 59128716
3-ethoxy-1-(4-iodophenyl)-3-methylpentan-2-one
CID 116747014
1-(3,5-difluorophenyl)-3-hydroxy-3-methylbutan-2-one
CID 103446142
3-(aminomethyl)-1-(3,5-difluorophenyl)-3-methylpentan-2-one
CID 105412081
3-ethoxy-1-(furan-3-yl)-3-methylpentan-2-one
CID 116746851
1-(3,5-dimethylphenyl)-3-methoxy-3-methylpentan-2-one
CID 116746640
1-(3,5-difluorophenyl)-3-ethoxypropan-2-one
CID 79566603
1-(3,5-difluorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
CID 105412044
1-(3,5-difluorophenyl)butan-2-one
CID 61496651
3-amino-3-cyclopropyl-1-(3,5-difluorophenyl)butan-2-one
CID 105411898
1-(4-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one
CID 116747071

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-ethoxy-3-methylpentan-2-one?
The IUPAC name of 1-(3,5-difluorophenyl)-3-ethoxy-3-methylpentan-2-one (CID 105405524) is 1-(3,5-difluorophenyl)-3-ethoxy-3-methylpentan-2-one.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3-ethoxy-3-methylpentan-2-one?
The canonical SMILES for 1-(3,5-difluorophenyl)-3-ethoxy-3-methylpentan-2-one is CCOC(C)(CC)C(=O)Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-3-ethoxy-3-methylpentan-2-one?
The InChIKey is KQQOEOXQONXHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O2/c1-4-14(3,18-5-2)13(17)8-10-6-11(15)9-12(16)7-10/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of 1-(3,5-difluorophenyl)-3-ethoxy-3-methylpentan-2-one?
1-(3,5-difluorophenyl)-3-ethoxy-3-methylpentan-2-one has a molecular weight of 256.29 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3-ethoxy-3-methylpentan-2-one is sourced from PubChem (CID 105405524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).