1-(2,3,4-trifluorophenoxy)propan-2-one

C9H7F3O2 — CID 83396685

IUPAC1-(2,3,4-trifluorophenoxy)propan-2-one
SMILESCC(=O)COc1ccc(F)c(F)c1F
InChIInChI=1S/C9H7F3O2/c1-5(13)4-14-7-3-2-6(10)8(11)9(7)12/h2-3H,4H2,1H3
InChIKeyJWSIQIQQQAXHJK-UHFFFAOYSA-N
MW204.15 g/mol
LogP2.07
Rot. Bonds3

About 1-(2,3,4-trifluorophenoxy)propan-2-one

1-(2,3,4-trifluorophenoxy)propan-2-one (PubChem CID 83396685) has the molecular formula C9H7F3O2 and a molecular weight of 204.15 g/mol. Its IUPAC name is 1-(2,3,4-trifluorophenoxy)propan-2-one.

Molecular Properties

Compound Name1-(2,3,4-trifluorophenoxy)propan-2-one
PubChem CID83396685
Molecular FormulaC9H7F3O2
Molecular Weight204.15 g/mol
Exact Mass204.04
IUPAC Name1-(2,3,4-trifluorophenoxy)propan-2-one
SMILESCC(=O)COc1ccc(F)c(F)c1F
InChIInChI=1S/C9H7F3O2/c1-5(13)4-14-7-3-2-6(10)8(11)9(7)12/h2-3H,4H2,1H3
InChIKeyJWSIQIQQQAXHJK-UHFFFAOYSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.15
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4-trifluorophenyl) 3-oxobutanoate
CID 150304039
1-(2-fluoro-5-methylphenoxy)propan-2-one
CID 64855614
2-(2,3,4-trifluorophenoxy)ethanol
CID 117051245
1-butoxy-2,3,4-trifluorobenzene
CID 53441447
5-chloro-2-(2-oxopropoxy)benzoic acid
CID 9118654
(2,3,4-trifluorophenyl) 2-hydroxyacetate
CID 117051260
methyl 2-(2,3-difluorophenoxy)acetate
CID 63037600
(2,3,4-trifluorophenyl) 2-ethylbutanoate
CID 91695638
1-(2,3,4-trifluorophenoxy)propan-2-amine
CID 83396701
(2,3,4-trifluorophenyl) 2-hydroxypropanoate
CID 117051257
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone
CID 22264972
methyl 2,3-difluoro-6-prop-2-enoxybenzoate
CID 170553452

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4-trifluorophenoxy)propan-2-one?
The IUPAC name of 1-(2,3,4-trifluorophenoxy)propan-2-one (CID 83396685) is 1-(2,3,4-trifluorophenoxy)propan-2-one.
What is the SMILES notation for 1-(2,3,4-trifluorophenoxy)propan-2-one?
The canonical SMILES for 1-(2,3,4-trifluorophenoxy)propan-2-one is CC(=O)COc1ccc(F)c(F)c1F.
What is the InChIKey of 1-(2,3,4-trifluorophenoxy)propan-2-one?
The InChIKey is JWSIQIQQQAXHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2/c1-5(13)4-14-7-3-2-6(10)8(11)9(7)12/h2-3H,4H2,1H3.
What are the key properties of 1-(2,3,4-trifluorophenoxy)propan-2-one?
1-(2,3,4-trifluorophenoxy)propan-2-one has a molecular weight of 204.15 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4-trifluorophenoxy)propan-2-one is sourced from PubChem (CID 83396685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).