1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-2,2,2-trifluoroethanone

C13H14ClF3O2 — CID 83958798

IUPAC1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-2,2,2-trifluoroethanone
SMILESCCOc1c(C(=O)C(F)(F)F)cc(Cl)cc1C(C)C
InChIInChI=1S/C13H14ClF3O2/c1-4-19-11-9(7(2)3)5-8(14)6-10(11)12(18)13(15,16)17/h5-7H,4H2,1-3H3
InChIKeyICHSXJURWVYECY-UHFFFAOYSA-N
MW294.70 g/mol
LogP4.61
Rot. Bonds4

About 1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-2,2,2-trifluoroethanone

1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-2,2,2-trifluoroethanone (PubChem CID 83958798) has the molecular formula C13H14ClF3O2 and a molecular weight of 294.70 g/mol. Its IUPAC name is 1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-2,2,2-trifluoroethanone
PubChem CID83958798
Molecular FormulaC13H14ClF3O2
Molecular Weight294.70 g/mol
Exact Mass294.06
IUPAC Name1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-2,2,2-trifluoroethanone
SMILESCCOc1c(C(=O)C(F)(F)F)cc(Cl)cc1C(C)C
InChIInChI=1S/C13H14ClF3O2/c1-4-19-11-9(7(2)3)5-8(14)6-10(11)12(18)13(15,16)17/h5-7H,4H2,1-3H3
InChIKeyICHSXJURWVYECY-UHFFFAOYSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-2,2,2-trifluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)prop-2-en-1-one
CID 83958793
3-chloro-1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)propan-1-one
CID 82265933
ethyl 5-chloro-3-propan-2-yl-2-propoxybenzoate
CID 82552792
2-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol
CID 83958778
1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)propan-1-ol
CID 82265954
1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)ethanamine
CID 82265941
5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)heptan-2-one
CID 83938826
5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-4-methylpentan-2-one
CID 83938850
1-(5-chloro-2-ethoxy-3-methylphenyl)ethanone
CID 83885927
2-(5-chloro-2-ethoxy-3-methylphenyl)propanoic acid
CID 83899428
1-(2-bromo-4-ethoxyphenyl)-2,2,2-trifluoroethanone
CID 81429202
5-chloro-2-ethoxy-1-pent-4-yn-2-yl-3-propan-2-ylbenzene
CID 83938841

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-2,2,2-trifluoroethanone (CID 83958798) is 1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-2,2,2-trifluoroethanone is CCOc1c(C(=O)C(F)(F)F)cc(Cl)cc1C(C)C.
What is the InChIKey of 1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-2,2,2-trifluoroethanone?
The InChIKey is ICHSXJURWVYECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3O2/c1-4-19-11-9(7(2)3)5-8(14)6-10(11)12(18)13(15,16)17/h5-7H,4H2,1-3H3.
What are the key properties of 1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-2,2,2-trifluoroethanone?
1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-2,2,2-trifluoroethanone has a molecular weight of 294.70 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 83958798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).