1-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,10-phenanthroline

C21H17F3N2O — CID 16743147

IUPAC1-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,10-phenanthroline
SMILESCOc1ccc(CN2c3c(ccc4cccnc34)C=CC2C(F)(F)F)cc1
InChIInChI=1S/C21H17F3N2O/c1-27-17-9-4-14(5-10-17)13-26-18(21(22,23)24)11-8-16-7-6-15-3-2-12-25-19(15)20(16)26/h2-12,18H,13H2,1H3
InChIKeyYJLZPQFRRBGFEI-UHFFFAOYSA-N
MW370.37 g/mol
LogP5.21
Rot. Bonds3

About 1-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,10-phenanthroline

1-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,10-phenanthroline (PubChem CID 16743147) has the molecular formula C21H17F3N2O and a molecular weight of 370.37 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,10-phenanthroline.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,10-phenanthroline
PubChem CID16743147
Molecular FormulaC21H17F3N2O
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name1-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,10-phenanthroline
SMILESCOc1ccc(CN2c3c(ccc4cccnc34)C=CC2C(F)(F)F)cc1
InChIInChI=1S/C21H17F3N2O/c1-27-17-9-4-14(5-10-17)13-26-18(21(22,23)24)11-8-16-7-6-15-3-2-12-25-19(15)20(16)26/h2-12,18H,13H2,1H3
InChIKeyYJLZPQFRRBGFEI-UHFFFAOYSA-N
XLogP5.21
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.37
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Methoxy-phenyl)-3-phenyl-quinoxaline
CID 687304
5-Fluoro-8-{4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl}-3-(trifluoromethyl)-quinoline
CID 12004255
3,5-Difluoro-8-{4-[4-(6-methoxyquinolin-8-yl)piperazin-1-yl]piperidin-1-yl}quinoline
CID 12004280
8-[4-[2-[4-[3-(Azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline
CID 57780008
4-(6-(2-fluoroethoxy)quinoxalin-2-yl)-N,N-dimethylaniline
CID 71764366
4-[6-(2-(18F)fluoroethoxy)quinoxalin-2-yl]-N,N-dimethyl(18F)aniline
CID 71816462
2-(4-Ethoxyphenyl)quinoxaline
CID 765189
Quinoxaline, 2,3-bis(4-methoxyphenyl)-6-methyl-
CID 215802
8-[4-[4-[4-[3-(Azepan-1-yl)propoxy]phenyl]butyl]piperazin-1-yl]quinoline
CID 134136763
8-[4-[3-[4-[3-(Azepan-1-yl)propoxy]phenyl]propyl]piperazin-1-yl]quinoline
CID 134139893
2-(4-Butoxyphenyl)quinoxaline
CID 1739003
1-Ethyl-2-[2-(4-methoxyphenyl)ethenyl]quinolin-1-ium
CID 3534352

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,10-phenanthroline?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,10-phenanthroline (CID 16743147) is 1-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,10-phenanthroline.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,10-phenanthroline?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,10-phenanthroline is COc1ccc(CN2c3c(ccc4cccnc34)C=CC2C(F)(F)F)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,10-phenanthroline?
The InChIKey is YJLZPQFRRBGFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O/c1-27-17-9-4-14(5-10-17)13-26-18(21(22,23)24)11-8-16-7-6-15-3-2-12-25-19(15)20(16)26/h2-12,18H,13H2,1H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,10-phenanthroline?
1-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,10-phenanthroline has a molecular weight of 370.37 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)-2H-1,10-phenanthroline is sourced from PubChem (CID 16743147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).