1-chloro-3-(3-fluorophenoxy)butan-2-one

C10H10ClFO2 — CID 82040238

IUPAC1-chloro-3-(3-fluorophenoxy)butan-2-one
SMILESCC(Oc1cccc(F)c1)C(=O)CCl
InChIInChI=1S/C10H10ClFO2/c1-7(10(13)6-11)14-9-4-2-3-8(12)5-9/h2-5,7H,6H2,1H3
InChIKeyBSQRDXZOMCQFNV-UHFFFAOYSA-N
MW216.64 g/mol
LogP2.40
Rot. Bonds4

About 1-chloro-3-(3-fluorophenoxy)butan-2-one

1-chloro-3-(3-fluorophenoxy)butan-2-one (PubChem CID 82040238) has the molecular formula C10H10ClFO2 and a molecular weight of 216.64 g/mol. Its IUPAC name is 1-chloro-3-(3-fluorophenoxy)butan-2-one.

Molecular Properties

Compound Name1-chloro-3-(3-fluorophenoxy)butan-2-one
PubChem CID82040238
Molecular FormulaC10H10ClFO2
Molecular Weight216.64 g/mol
Exact Mass216.04
IUPAC Name1-chloro-3-(3-fluorophenoxy)butan-2-one
SMILESCC(Oc1cccc(F)c1)C(=O)CCl
InChIInChI=1S/C10H10ClFO2/c1-7(10(13)6-11)14-9-4-2-3-8(12)5-9/h2-5,7H,6H2,1H3
InChIKeyBSQRDXZOMCQFNV-UHFFFAOYSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.64
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluorophenoxy)propanoyl chloride
CID 139218096
2-(3-fluorophenoxy)-N-(2-methoxyethyl)propanamide
CID 60675242
2-(3-fluorophenoxy)-N-(1-hydroxy-4-methylpentan-2-yl)propanamide
CID 61246472
1-(4-chlorophenyl)-2-(3-fluorophenoxy)propan-1-one
CID 43413409
(2S)-2-(3-fluorophenoxy)-N-(2-phenoxyethyl)propanamide
CID 30865784
(2S)-2-[2-(3-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 61155162
2-[3-(3-fluorophenyl)phenoxy]propanoic acid
CID 82044897
(2R)-2-(3-fluorophenoxy)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]propanamide
CID 100617899
N-(2-ethylphenyl)-2-(3-fluorophenoxy)propanamide
CID 86918484
2-(3-fluorophenoxy)-N-(2,2,2-trifluoroethoxy)propanamide
CID 81339909
2-(3-fluorophenoxy)-N-[2-(hydroxymethyl)phenyl]propanamide
CID 61497915
2-(3-fluorophenoxy)-N-(1-hydroxybutan-2-yl)propanamide
CID 43417847

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3-fluorophenoxy)butan-2-one?
The IUPAC name of 1-chloro-3-(3-fluorophenoxy)butan-2-one (CID 82040238) is 1-chloro-3-(3-fluorophenoxy)butan-2-one.
What is the SMILES notation for 1-chloro-3-(3-fluorophenoxy)butan-2-one?
The canonical SMILES for 1-chloro-3-(3-fluorophenoxy)butan-2-one is CC(Oc1cccc(F)c1)C(=O)CCl.
What is the InChIKey of 1-chloro-3-(3-fluorophenoxy)butan-2-one?
The InChIKey is BSQRDXZOMCQFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFO2/c1-7(10(13)6-11)14-9-4-2-3-8(12)5-9/h2-5,7H,6H2,1H3.
What are the key properties of 1-chloro-3-(3-fluorophenoxy)butan-2-one?
1-chloro-3-(3-fluorophenoxy)butan-2-one has a molecular weight of 216.64 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3-fluorophenoxy)butan-2-one is sourced from PubChem (CID 82040238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).