1-(4-chloro-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one

C17H14ClF3O2 — CID 68768215

IUPAC1-(4-chloro-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCOc1cc(C(=O)CCc2ccc(C(F)(F)F)cc2)ccc1Cl
InChIInChI=1S/C17H14ClF3O2/c1-23-16-10-12(5-8-14(16)18)15(22)9-4-11-2-6-13(7-3-11)17(19,20)21/h2-3,5-8,10H,4,9H2,1H3
InChIKeyHLRPUKYBSWQASZ-UHFFFAOYSA-N
MW342.74 g/mol
LogP5.18
Rot. Bonds5

About 1-(4-chloro-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one

1-(4-chloro-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 68768215) has the molecular formula C17H14ClF3O2 and a molecular weight of 342.74 g/mol. Its IUPAC name is 1-(4-chloro-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-(4-chloro-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID68768215
Molecular FormulaC17H14ClF3O2
Molecular Weight342.74 g/mol
Exact Mass342.06
IUPAC Name1-(4-chloro-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCOc1cc(C(=O)CCc2ccc(C(F)(F)F)cc2)ccc1Cl
InChIInChI=1S/C17H14ClF3O2/c1-23-16-10-12(5-8-14(16)18)15(22)9-4-11-2-6-13(7-3-11)17(19,20)21/h2-3,5-8,10H,4,9H2,1H3
InChIKeyHLRPUKYBSWQASZ-UHFFFAOYSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.74
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 53415618
3-(4-tert-butylphenyl)-1-(3,4-dimethoxyphenyl)propan-1-one
CID 91755690
1-(2-methoxy-4-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 68768290
3-(3-aminophenyl)-1-(4-chloro-3-methoxyphenyl)propan-1-one
CID 116603445
1-(4-chloro-3-methoxyphenyl)-3-pyridin-3-ylpropan-1-one
CID 105113721
1-(3,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 53415502
1-(4-chloro-3-methoxyphenyl)pentan-1-one
CID 79701046
1-(4-fluoro-3-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 114974368
3-(3-chloro-4-methoxyphenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 55512219
3-(tert-butylamino)-1-(4-chloro-3-methoxyphenyl)propan-1-one
CID 116558007
3-(2-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 24725798
1-(4-aminophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 159232432

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-(4-chloro-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one (CID 68768215) is 1-(4-chloro-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-(4-chloro-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-(4-chloro-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one is COc1cc(C(=O)CCc2ccc(C(F)(F)F)cc2)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is HLRPUKYBSWQASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3O2/c1-23-16-10-12(5-8-14(16)18)15(22)9-4-11-2-6-13(7-3-11)17(19,20)21/h2-3,5-8,10H,4,9H2,1H3.
What are the key properties of 1-(4-chloro-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
1-(4-chloro-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 342.74 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 68768215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).