2-chloro-3,3,3-trifluoro-2-methoxy-1-(4-methoxyphenyl)propan-1-one

C11H10ClF3O3 — CID 101453823

IUPAC2-chloro-3,3,3-trifluoro-2-methoxy-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)C(Cl)(OC)C(F)(F)F)cc1
InChIInChI=1S/C11H10ClF3O3/c1-17-8-5-3-7(4-6-8)9(16)10(12,18-2)11(13,14)15/h3-6H,1-2H3
InChIKeyJXOFIAZHWFFRSL-UHFFFAOYSA-N
MW282.65 g/mol
LogP3.02
Rot. Bonds4

About 2-chloro-3,3,3-trifluoro-2-methoxy-1-(4-methoxyphenyl)propan-1-one

2-chloro-3,3,3-trifluoro-2-methoxy-1-(4-methoxyphenyl)propan-1-one (PubChem CID 101453823) has the molecular formula C11H10ClF3O3 and a molecular weight of 282.65 g/mol. Its IUPAC name is 2-chloro-3,3,3-trifluoro-2-methoxy-1-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name2-chloro-3,3,3-trifluoro-2-methoxy-1-(4-methoxyphenyl)propan-1-one
PubChem CID101453823
Molecular FormulaC11H10ClF3O3
Molecular Weight282.65 g/mol
Exact Mass282.03
IUPAC Name2-chloro-3,3,3-trifluoro-2-methoxy-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)C(Cl)(OC)C(F)(F)F)cc1
InChIInChI=1S/C11H10ClF3O3/c1-17-8-5-3-7(4-6-8)9(16)10(12,18-2)11(13,14)15/h3-6H,1-2H3
InChIKeyJXOFIAZHWFFRSL-UHFFFAOYSA-N
XLogP3.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.65
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-triiodo-1-(4-methoxyphenyl)ethanone
CID 86080929
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
1-(4-methoxyphenyl)-2-methyl-2-(methylamino)propan-1-one
CID 19866956
2,2,2-trifluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 176890348
(2S,3S)-2,3-dihydroxy-2,3-bis(4-methoxybenzoyl)butanedioic acid
CID 66875563
2,2,3,3,3-pentafluoro-1-(6-methoxynaphthalen-2-yl)propan-1-one
CID 103750502
2-chloro-2-iodo-1-(4-methoxyphenyl)-2-methylsulfonylethanone
CID 102549721
2,2,2-trifluoro-1-(6-methoxynaphthalen-2-yl)ethanone
CID 24726833
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
2-bromo-1,2-bis(4-methoxyphenyl)propan-1-one
CID 129261159
3-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanal
CID 121013341

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,3,3-trifluoro-2-methoxy-1-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 2-chloro-3,3,3-trifluoro-2-methoxy-1-(4-methoxyphenyl)propan-1-one (CID 101453823) is 2-chloro-3,3,3-trifluoro-2-methoxy-1-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 2-chloro-3,3,3-trifluoro-2-methoxy-1-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 2-chloro-3,3,3-trifluoro-2-methoxy-1-(4-methoxyphenyl)propan-1-one is COc1ccc(C(=O)C(Cl)(OC)C(F)(F)F)cc1.
What is the InChIKey of 2-chloro-3,3,3-trifluoro-2-methoxy-1-(4-methoxyphenyl)propan-1-one?
The InChIKey is JXOFIAZHWFFRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O3/c1-17-8-5-3-7(4-6-8)9(16)10(12,18-2)11(13,14)15/h3-6H,1-2H3.
What are the key properties of 2-chloro-3,3,3-trifluoro-2-methoxy-1-(4-methoxyphenyl)propan-1-one?
2-chloro-3,3,3-trifluoro-2-methoxy-1-(4-methoxyphenyl)propan-1-one has a molecular weight of 282.65 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,3,3-trifluoro-2-methoxy-1-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 101453823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).