methyl 7-methyl-8-[2-(trifluoromethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylate

C20H17F3O2 — CID 118525838

IUPACmethyl 7-methyl-8-[2-(trifluoromethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(c1ccccc1C(F)(F)F)=C(C)CC2
InChIInChI=1S/C20H17F3O2/c1-12-7-8-13-9-10-14(19(24)25-2)11-16(13)18(12)15-5-3-4-6-17(15)20(21,22)23/h3-6,9-11H,7-8H2,1-2H3
InChIKeyQWZAQIUVDWANSR-UHFFFAOYSA-N
MW346.35 g/mol
LogP5.26
Rot. Bonds2

About methyl 7-methyl-8-[2-(trifluoromethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylate

methyl 7-methyl-8-[2-(trifluoromethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylate (PubChem CID 118525838) has the molecular formula C20H17F3O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is methyl 7-methyl-8-[2-(trifluoromethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-8-[2-(trifluoromethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylate
PubChem CID118525838
Molecular FormulaC20H17F3O2
Molecular Weight346.35 g/mol
Exact Mass346.12
IUPAC Namemethyl 7-methyl-8-[2-(trifluoromethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(c1ccccc1C(F)(F)F)=C(C)CC2
InChIInChI=1S/C20H17F3O2/c1-12-7-8-13-9-10-14(19(24)25-2)11-16(13)18(12)15-5-3-4-6-17(15)20(21,22)23/h3-6,9-11H,7-8H2,1-2H3
InChIKeyQWZAQIUVDWANSR-UHFFFAOYSA-N
XLogP5.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.35
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 8-(4-fluoro-2-methylphenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxylate
CID 58406959
methyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate
CID 66718347
methyl 8-(4-cyanophenyl)-7-methyl-5,6-dihydronaphthalene-2-carboxylate
CID 58407245
methyl 3-phenyl-4-(trifluoromethyl)benzoate
CID 11044155
methyl 2-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-6-carboxylate
CID 18998711
methyl (9E)-9-(2-methoxycarbonylfluoren-9-ylidene)fluorene-2-carboxylate
CID 14593436
methyl 8-hydroxy-7-isocyano-5,6-dihydronaphthalene-2-carboxylate
CID 140747764
methyl 9-hydroxy-9-(trifluoromethyl)fluorene-3-carboxylate
CID 59492606
methyl 6-amino-5-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 134635594
methyl 7-[3-methyl-4-[2-(trifluoromethyl)phenyl]benzoyl]-7,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-3-carboxylate
CID 161325095
methyl 4,5-difluoro-2-[2-(trifluoromethyl)phenyl]benzoate
CID 118846081
methyl 2-[3-[2-(trifluoromethyl)phenyl]phenyl]pyridine-4-carboxylate
CID 11164163

Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-8-[2-(trifluoromethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylate?
The IUPAC name of methyl 7-methyl-8-[2-(trifluoromethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylate (CID 118525838) is methyl 7-methyl-8-[2-(trifluoromethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 7-methyl-8-[2-(trifluoromethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 7-methyl-8-[2-(trifluoromethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylate is COC(=O)c1ccc2c(c1)C(c1ccccc1C(F)(F)F)=C(C)CC2.
What is the InChIKey of methyl 7-methyl-8-[2-(trifluoromethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylate?
The InChIKey is QWZAQIUVDWANSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O2/c1-12-7-8-13-9-10-14(19(24)25-2)11-16(13)18(12)15-5-3-4-6-17(15)20(21,22)23/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of methyl 7-methyl-8-[2-(trifluoromethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylate?
methyl 7-methyl-8-[2-(trifluoromethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylate has a molecular weight of 346.35 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-8-[2-(trifluoromethyl)phenyl]-5,6-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 118525838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).