1-[4-[4-(methoxymethyl)-2-(trifluoromethyl)phenyl]-3-methylphenyl]ethanone

C18H17F3O2 — CID 54168392

IUPAC1-[4-[4-(methoxymethyl)-2-(trifluoromethyl)phenyl]-3-methylphenyl]ethanone
SMILESCOCc1ccc(-c2ccc(C(C)=O)cc2C)c(C(F)(F)F)c1
InChIInChI=1S/C18H17F3O2/c1-11-8-14(12(2)22)5-7-15(11)16-6-4-13(10-23-3)9-17(16)18(19,20)21/h4-9H,10H2,1-3H3
InChIKeyOTGWIQPRVGQLRT-UHFFFAOYSA-N
MW322.33 g/mol
LogP5.03
Rot. Bonds4

About 1-[4-[4-(methoxymethyl)-2-(trifluoromethyl)phenyl]-3-methylphenyl]ethanone

1-[4-[4-(methoxymethyl)-2-(trifluoromethyl)phenyl]-3-methylphenyl]ethanone (PubChem CID 54168392) has the molecular formula C18H17F3O2 and a molecular weight of 322.33 g/mol. Its IUPAC name is 1-[4-[4-(methoxymethyl)-2-(trifluoromethyl)phenyl]-3-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(methoxymethyl)-2-(trifluoromethyl)phenyl]-3-methylphenyl]ethanone
PubChem CID54168392
Molecular FormulaC18H17F3O2
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC Name1-[4-[4-(methoxymethyl)-2-(trifluoromethyl)phenyl]-3-methylphenyl]ethanone
SMILESCOCc1ccc(-c2ccc(C(C)=O)cc2C)c(C(F)(F)F)c1
InChIInChI=1S/C18H17F3O2/c1-11-8-14(12(2)22)5-7-15(11)16-6-4-13(10-23-3)9-17(16)18(19,20)21/h4-9H,10H2,1-3H3
InChIKeyOTGWIQPRVGQLRT-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.33
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Dimethyl 4,4'-biphenyldicarboxylate
CID 13099
Dimethyl-2,6-naphthalenedicarboxylate
CID 61225
Methyl o-benzoylbenzoate
CID 11816
Mansonone F
CID 94304
NAPHTHO(1,8-bc)PYRAN-7,8-DIONE, 6,9-DIMETHYL-3-(4-METHYL-3-PENTENYL)-
CID 57525
Methyl 2-naphthoate
CID 137605
Ethyl-p-((E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)-1-propenyl)benzoate
CID 6437076
Methyl 4-biphenylcarboxylate
CID 69757
Ethyl 2-naphthoate
CID 76363
Ethyl 2-benzoylbenzoate
CID 221768
Ethyl (1,1'-biphenyl)-4-carboxylate
CID 238201
Diethyl 4,4'-biphenyldicarboxylate
CID 261553

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(methoxymethyl)-2-(trifluoromethyl)phenyl]-3-methylphenyl]ethanone?
The IUPAC name of 1-[4-[4-(methoxymethyl)-2-(trifluoromethyl)phenyl]-3-methylphenyl]ethanone (CID 54168392) is 1-[4-[4-(methoxymethyl)-2-(trifluoromethyl)phenyl]-3-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(methoxymethyl)-2-(trifluoromethyl)phenyl]-3-methylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-(methoxymethyl)-2-(trifluoromethyl)phenyl]-3-methylphenyl]ethanone is COCc1ccc(-c2ccc(C(C)=O)cc2C)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[4-(methoxymethyl)-2-(trifluoromethyl)phenyl]-3-methylphenyl]ethanone?
The InChIKey is OTGWIQPRVGQLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O2/c1-11-8-14(12(2)22)5-7-15(11)16-6-4-13(10-23-3)9-17(16)18(19,20)21/h4-9H,10H2,1-3H3.
What are the key properties of 1-[4-[4-(methoxymethyl)-2-(trifluoromethyl)phenyl]-3-methylphenyl]ethanone?
1-[4-[4-(methoxymethyl)-2-(trifluoromethyl)phenyl]-3-methylphenyl]ethanone has a molecular weight of 322.33 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(methoxymethyl)-2-(trifluoromethyl)phenyl]-3-methylphenyl]ethanone is sourced from PubChem (CID 54168392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).