1-(3,5-difluorophenyl)-5-methoxyhexan-2-one

C13H16F2O2 — CID 105412180

IUPAC1-(3,5-difluorophenyl)-5-methoxyhexan-2-one
SMILESCOC(C)CCC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C13H16F2O2/c1-9(17-2)3-4-13(16)7-10-5-11(14)8-12(15)6-10/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyCDLRNFUJOISPQP-UHFFFAOYSA-N
MW242.26 g/mol
LogP2.89
Rot. Bonds6

About 1-(3,5-difluorophenyl)-5-methoxyhexan-2-one

1-(3,5-difluorophenyl)-5-methoxyhexan-2-one (PubChem CID 105412180) has the molecular formula C13H16F2O2 and a molecular weight of 242.26 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-5-methoxyhexan-2-one.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-5-methoxyhexan-2-one
PubChem CID105412180
Molecular FormulaC13H16F2O2
Molecular Weight242.26 g/mol
Exact Mass242.11
IUPAC Name1-(3,5-difluorophenyl)-5-methoxyhexan-2-one
SMILESCOC(C)CCC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C13H16F2O2/c1-9(17-2)3-4-13(16)7-10-5-11(14)8-12(15)6-10/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyCDLRNFUJOISPQP-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.26
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-difluorophenyl)-5-methylhexan-2-one
CID 62619889
1-(4-ethylphenyl)-5-methoxyhexan-2-one
CID 105081808
1-(4-iodophenyl)-5-methoxyhexan-2-one
CID 105103190
5-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one
CID 105090002
1-(3,5-difluorophenyl)-5-methylhex-5-en-2-one
CID 114473505
1-(3,5-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one
CID 105411897
1-(3,5-difluorophenyl)butan-2-one
CID 61496651
1-(3-chloro-2-fluorophenyl)-5-methoxyhexan-2-one
CID 102865728
1-(2-bromo-5-methoxyphenyl)-5-methoxyhexan-2-one
CID 105102302
1-(3,5-difluorophenyl)-3-ethoxypropan-2-one
CID 79566603
5-methoxy-1-(1,3-thiazol-2-yl)hexan-2-one
CID 105118111
4-(tert-butylamino)-1-(3,5-difluorophenyl)butan-2-one
CID 105411896

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-5-methoxyhexan-2-one?
The IUPAC name of 1-(3,5-difluorophenyl)-5-methoxyhexan-2-one (CID 105412180) is 1-(3,5-difluorophenyl)-5-methoxyhexan-2-one.
What is the SMILES notation for 1-(3,5-difluorophenyl)-5-methoxyhexan-2-one?
The canonical SMILES for 1-(3,5-difluorophenyl)-5-methoxyhexan-2-one is COC(C)CCC(=O)Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-5-methoxyhexan-2-one?
The InChIKey is CDLRNFUJOISPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-9(17-2)3-4-13(16)7-10-5-11(14)8-12(15)6-10/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 1-(3,5-difluorophenyl)-5-methoxyhexan-2-one?
1-(3,5-difluorophenyl)-5-methoxyhexan-2-one has a molecular weight of 242.26 g/mol, XLogP of 2.89, 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)-5-methoxyhexan-2-one is sourced from PubChem (CID 105412180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).