1-[4-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-3-methylphenyl]ethanone

C16H11F5O2 — CID 19967840

IUPAC1-[4-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-3-methylphenyl]ethanone
SMILESCC(=O)c1ccc(OC(F)c2cc(F)c(F)c(F)c2F)c(C)c1
InChIInChI=1S/C16H11F5O2/c1-7-5-9(8(2)22)3-4-12(7)23-16(21)10-6-11(17)14(19)15(20)13(10)18/h3-6,16H,1-2H3
InChIKeySRTICXCAFIZDGD-UHFFFAOYSA-N
MW330.25 g/mol
LogP4.80
Rot. Bonds4

About 1-[4-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-3-methylphenyl]ethanone

1-[4-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-3-methylphenyl]ethanone (PubChem CID 19967840) has the molecular formula C16H11F5O2 and a molecular weight of 330.25 g/mol. Its IUPAC name is 1-[4-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-3-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-3-methylphenyl]ethanone
PubChem CID19967840
Molecular FormulaC16H11F5O2
Molecular Weight330.25 g/mol
Exact Mass330.07
IUPAC Name1-[4-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-3-methylphenyl]ethanone
SMILESCC(=O)c1ccc(OC(F)c2cc(F)c(F)c(F)c2F)c(C)c1
InChIInChI=1S/C16H11F5O2/c1-7-5-9(8(2)22)3-4-12(7)23-16(21)10-6-11(17)14(19)15(20)13(10)18/h3-6,16H,1-2H3
InChIKeySRTICXCAFIZDGD-UHFFFAOYSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-fluoro-4-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]phenyl]ethanone
CID 19967847
1-[3-(difluoromethoxy)-4-fluoro-5-methylphenyl]ethanone
CID 131616126
1-[4-(2,4-difluorophenoxy)-3-methylphenyl]ethanone
CID 155458337
1-[3-methyl-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone
CID 91053789
1-(3-methyl-4-propan-2-ylphenyl)ethanone
CID 89071977
1-[4-fluoro-3-(2-methoxyphenyl)-5-methylphenyl]ethanone
CID 118330428
1-[4-(4-bromo-2-methylphenoxy)-3-fluorophenyl]ethanone
CID 63532817
methyl 3-methyl-4-propan-2-yloxybenzoate
CID 58439062
1-[3-methyl-4-(3-methylbutoxy)phenyl]ethanone
CID 91636342
2-bromo-1-[4-(difluoromethoxy)-3-methylphenyl]propan-1-one
CID 135743391
1-(3-methyl-4-methylsulfanylphenyl)ethanone
CID 70350820
[2-(difluoromethoxy)phenyl]-(4-fluoro-3-methylphenyl)methanone
CID 79736940

Frequently Asked Questions

What is the IUPAC name of 1-[4-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-3-methylphenyl]ethanone?
The IUPAC name of 1-[4-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-3-methylphenyl]ethanone (CID 19967840) is 1-[4-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-3-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-3-methylphenyl]ethanone?
The canonical SMILES for 1-[4-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-3-methylphenyl]ethanone is CC(=O)c1ccc(OC(F)c2cc(F)c(F)c(F)c2F)c(C)c1.
What is the InChIKey of 1-[4-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-3-methylphenyl]ethanone?
The InChIKey is SRTICXCAFIZDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5O2/c1-7-5-9(8(2)22)3-4-12(7)23-16(21)10-6-11(17)14(19)15(20)13(10)18/h3-6,16H,1-2H3.
What are the key properties of 1-[4-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-3-methylphenyl]ethanone?
1-[4-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-3-methylphenyl]ethanone has a molecular weight of 330.25 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[fluoro-(2,3,4,5-tetrafluorophenyl)methoxy]-3-methylphenyl]ethanone is sourced from PubChem (CID 19967840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).