1-(3,5-difluoro-4-pentoxyphenyl)ethanone

C13H16F2O2 — CID 91657642

IUPAC1-(3,5-difluoro-4-pentoxyphenyl)ethanone
SMILESCCCCCOc1c(F)cc(C(C)=O)cc1F
InChIInChI=1S/C13H16F2O2/c1-3-4-5-6-17-13-11(14)7-10(9(2)16)8-12(13)15/h7-8H,3-6H2,1-2H3
InChIKeyKXTUOBTZMWMIEJ-UHFFFAOYSA-N
MW242.26 g/mol
LogP3.74
Rot. Bonds6

About 1-(3,5-difluoro-4-pentoxyphenyl)ethanone

1-(3,5-difluoro-4-pentoxyphenyl)ethanone (PubChem CID 91657642) has the molecular formula C13H16F2O2 and a molecular weight of 242.26 g/mol. Its IUPAC name is 1-(3,5-difluoro-4-pentoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3,5-difluoro-4-pentoxyphenyl)ethanone
PubChem CID91657642
Molecular FormulaC13H16F2O2
Molecular Weight242.26 g/mol
Exact Mass242.11
IUPAC Name1-(3,5-difluoro-4-pentoxyphenyl)ethanone
SMILESCCCCCOc1c(F)cc(C(C)=O)cc1F
InChIInChI=1S/C13H16F2O2/c1-3-4-5-6-17-13-11(14)7-10(9(2)16)8-12(13)15/h7-8H,3-6H2,1-2H3
InChIKeyKXTUOBTZMWMIEJ-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
methyl 4-butoxy-3,5-difluorobenzoate
CID 118685930
3,5-difluoro-4-hexoxy-N'-hydroxybenzenecarboximidamide
CID 81285934
1-(11,17,23,29,35-pentaacetyl-37,38,39,40,41,42-hexahexoxy-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)ethanone
CID 102592322
1-[3,5-di(pentadecoxy)phenyl]ethanone
CID 70379796
1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene
CID 101373438
3,5-difluoro-4-hexoxybenzenethiol
CID 91657934
1-(3,5-difluoro-4-methoxyphenyl)ethanone
CID 2736983
1-[3,5-difluoro-4-(2-naphthalen-2-yloxyethoxy)phenyl]ethanone
CID 19004540
3,5-difluoro-2-pentoxybenzoyl chloride
CID 91655224
5-ethynyl-1,3-difluoro-2-pentoxybenzene
CID 176587075

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-4-pentoxyphenyl)ethanone?
The IUPAC name of 1-(3,5-difluoro-4-pentoxyphenyl)ethanone (CID 91657642) is 1-(3,5-difluoro-4-pentoxyphenyl)ethanone.
What is the SMILES notation for 1-(3,5-difluoro-4-pentoxyphenyl)ethanone?
The canonical SMILES for 1-(3,5-difluoro-4-pentoxyphenyl)ethanone is CCCCCOc1c(F)cc(C(C)=O)cc1F.
What is the InChIKey of 1-(3,5-difluoro-4-pentoxyphenyl)ethanone?
The InChIKey is KXTUOBTZMWMIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2/c1-3-4-5-6-17-13-11(14)7-10(9(2)16)8-12(13)15/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(3,5-difluoro-4-pentoxyphenyl)ethanone?
1-(3,5-difluoro-4-pentoxyphenyl)ethanone has a molecular weight of 242.26 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-4-pentoxyphenyl)ethanone is sourced from PubChem (CID 91657642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).