1-(4-chloro-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one

C12H10ClF5O2 — CID 107884171

IUPAC1-(4-chloro-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
SMILESO=C(COCC(F)(F)C(F)F)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H10ClF5O2/c13-9-2-1-7(4-10(9)14)3-8(19)5-20-6-12(17,18)11(15)16/h1-2,4,11H,3,5-6H2
InChIKeyRRHUOXRAADNFKB-UHFFFAOYSA-N
MW316.65 g/mol
LogP3.51
Rot. Bonds7

About 1-(4-chloro-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one

1-(4-chloro-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one (PubChem CID 107884171) has the molecular formula C12H10ClF5O2 and a molecular weight of 316.65 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
PubChem CID107884171
Molecular FormulaC12H10ClF5O2
Molecular Weight316.65 g/mol
Exact Mass316.03
IUPAC Name1-(4-chloro-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
SMILESO=C(COCC(F)(F)C(F)F)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H10ClF5O2/c13-9-2-1-7(4-10(9)14)3-8(19)5-20-6-12(17,18)11(15)16/h1-2,4,11H,3,5-6H2
InChIKeyRRHUOXRAADNFKB-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.65
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-5-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
CID 103473693
1-(4-chloro-3-fluorophenyl)-4-(2,2-difluoroethoxy)butan-2-one
CID 107884141
1-(4-chloro-3-fluorophenyl)-3-(4-chlorophenoxy)propan-2-one
CID 107890837
1-(2-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
CID 103473795
1-(4-chloro-3-fluorophenyl)-3,3-difluorobutan-2-one
CID 130985316
1-(2-methoxy-5-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
CID 103473738
1-(2-chloro-5-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103214455
3-(4-chloro-3-fluorophenyl)-2-fluoropropanoic acid
CID 130820068
1-(4-chloro-3-fluorophenyl)-3-(2,5-dimethylphenyl)propan-2-one
CID 107890911
1-(4-chloro-3-fluorophenyl)-5-methoxypentan-2-one
CID 107883978
4-(4-methoxyphenyl)-1-(2,2,3,3-tetrafluoropropoxy)butan-2-one
CID 103473705
1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutan-2-one
CID 103039327

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one (CID 107884171) is 1-(4-chloro-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one is O=C(COCC(F)(F)C(F)F)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
The InChIKey is RRHUOXRAADNFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF5O2/c13-9-2-1-7(4-10(9)14)3-8(19)5-20-6-12(17,18)11(15)16/h1-2,4,11H,3,5-6H2.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one?
1-(4-chloro-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one has a molecular weight of 316.65 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one is sourced from PubChem (CID 107884171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).