[3,5-bis(trifluoromethyl)phenyl]-(2,6-dimethoxynaphthalen-1-yl)methanone

C21H14F6O3 — CID 138858342

IUPAC[3,5-bis(trifluoromethyl)phenyl]-(2,6-dimethoxynaphthalen-1-yl)methanone
SMILESCOc1ccc2c(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(OC)ccc2c1
InChIInChI=1S/C21H14F6O3/c1-29-15-4-5-16-11(9-15)3-6-17(30-2)18(16)19(28)12-7-13(20(22,23)24)10-14(8-12)21(25,26)27/h3-10H,1-2H3
InChIKeyQATLMDODTKJJDT-UHFFFAOYSA-N
MW428.33 g/mol
LogP6.13
Rot. Bonds4

About [3,5-bis(trifluoromethyl)phenyl]-(2,6-dimethoxynaphthalen-1-yl)methanone

[3,5-bis(trifluoromethyl)phenyl]-(2,6-dimethoxynaphthalen-1-yl)methanone (PubChem CID 138858342) has the molecular formula C21H14F6O3 and a molecular weight of 428.33 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-(2,6-dimethoxynaphthalen-1-yl)methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-(2,6-dimethoxynaphthalen-1-yl)methanone
PubChem CID138858342
Molecular FormulaC21H14F6O3
Molecular Weight428.33 g/mol
Exact Mass428.08
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-(2,6-dimethoxynaphthalen-1-yl)methanone
SMILESCOc1ccc2c(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(OC)ccc2c1
InChIInChI=1S/C21H14F6O3/c1-29-15-4-5-16-11(9-15)3-6-17(30-2)18(16)19(28)12-7-13(20(22,23)24)10-14(8-12)21(25,26)27/h3-10H,1-2H3
InChIKeyQATLMDODTKJJDT-UHFFFAOYSA-N
XLogP6.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.33
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,3-dimethoxyphenyl)-6-methoxynaphthalen-1-yl]-(4-methoxyphenyl)methanone
CID 19362260
[6-methoxy-5-[2-methoxy-6-(4-methoxybenzoyl)naphthalen-1-yl]naphthalen-2-yl]-(4-methoxyphenyl)methanone
CID 11204032
1-(2-hydroxy-6-methoxynaphthalen-1-yl)ethanone
CID 13085663
2,6-dimethoxy-1-methylnaphthalene
CID 68950467
2,2,2-trifluoro-1-(6-methoxynaphthalen-2-yl)ethanone
CID 24726833
N-(2,5-dimethoxyphenyl)-3-(trifluoromethyl)benzamide
CID 531811
[5-(3,5-dimethylbenzoyl)-2,6-dimethoxynaphthalen-1-yl]-(3,5-dimethylphenyl)methanone
CID 132559325
7,20-dimethoxyhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaene
CID 58411039
[3,5-bis(trifluoromethyl)phenyl]-(4-methoxyphenyl)methanol
CID 3625167
2,6-dimethoxynaphthalene-1-carbaldehyde
CID 12583354
N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 52764158
2-acetyl-6-methoxynaphthalene-1-carboxylic acid
CID 90348531

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(2,6-dimethoxynaphthalen-1-yl)methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(2,6-dimethoxynaphthalen-1-yl)methanone (CID 138858342) is [3,5-bis(trifluoromethyl)phenyl]-(2,6-dimethoxynaphthalen-1-yl)methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-(2,6-dimethoxynaphthalen-1-yl)methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-(2,6-dimethoxynaphthalen-1-yl)methanone is COc1ccc2c(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(OC)ccc2c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-(2,6-dimethoxynaphthalen-1-yl)methanone?
The InChIKey is QATLMDODTKJJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6O3/c1-29-15-4-5-16-11(9-15)3-6-17(30-2)18(16)19(28)12-7-13(20(22,23)24)10-14(8-12)21(25,26)27/h3-10H,1-2H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-(2,6-dimethoxynaphthalen-1-yl)methanone?
[3,5-bis(trifluoromethyl)phenyl]-(2,6-dimethoxynaphthalen-1-yl)methanone has a molecular weight of 428.33 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-(2,6-dimethoxynaphthalen-1-yl)methanone is sourced from PubChem (CID 138858342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).