1-(4-chloronaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one

C15H12ClF3O2 — CID 103206733

IUPAC1-(4-chloronaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)c1ccc(Cl)c2ccccc12
InChIInChI=1S/C15H12ClF3O2/c16-13-6-5-12(10-3-1-2-4-11(10)13)14(20)7-8-21-9-15(17,18)19/h1-6H,7-9H2
InChIKeyFWAWRYJFXOPCNA-UHFFFAOYSA-N
MW316.71 g/mol
LogP4.64
Rot. Bonds5

About 1-(4-chloronaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one

1-(4-chloronaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 103206733) has the molecular formula C15H12ClF3O2 and a molecular weight of 316.71 g/mol. Its IUPAC name is 1-(4-chloronaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-(4-chloronaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID103206733
Molecular FormulaC15H12ClF3O2
Molecular Weight316.71 g/mol
Exact Mass316.05
IUPAC Name1-(4-chloronaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESO=C(CCOCC(F)(F)F)c1ccc(Cl)c2ccccc12
InChIInChI=1S/C15H12ClF3O2/c16-13-6-5-12(10-3-1-2-4-11(10)13)14(20)7-8-21-9-15(17,18)19/h1-6H,7-9H2
InChIKeyFWAWRYJFXOPCNA-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.71
LogP ≤ 54.64
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

1-(4-chloronaphthalen-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103206734
1-(7-chloro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103474326
1-(4-chloro-2-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 113230951
1-(2-methoxy-3,4-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103433078
1-(3-bromo-2,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206850
1-(6-chloro-1H-indol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103206582
1-(2-cyclobutylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103146834
4-(4-chloronaphthalen-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 79597299
1-pyrimidin-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 115002899
1-(4-fluorophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 43793495
(4-chloronaphthalene-1-carbonyl) 4-chloronaphthalene-1-carboxylate
CID 57061694
1-(4-aminophenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 103213042

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloronaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-(4-chloronaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 103206733) is 1-(4-chloronaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-(4-chloronaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-(4-chloronaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one is O=C(CCOCC(F)(F)F)c1ccc(Cl)c2ccccc12.
What is the InChIKey of 1-(4-chloronaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is FWAWRYJFXOPCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3O2/c16-13-6-5-12(10-3-1-2-4-11(10)13)14(20)7-8-21-9-15(17,18)19/h1-6H,7-9H2.
What are the key properties of 1-(4-chloronaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-(4-chloronaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 316.71 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloronaphthalen-1-yl)-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 103206733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).