2-[2-(ethylaminomethyl)-3-phenyl-4-phenylmethoxy-6-(trifluoromethyl)phenyl]ethyl acetate

C27H28F3NO3 — CID 174607844

IUPAC2-[2-(ethylaminomethyl)-3-phenyl-4-phenylmethoxy-6-(trifluoromethyl)phenyl]ethyl acetate
SMILESCCNCc1c(CCOC(C)=O)c(C(F)(F)F)cc(OCc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H28F3NO3/c1-3-31-17-23-22(14-15-33-19(2)32)24(27(28,29)30)16-25(26(23)21-12-8-5-9-13-21)34-18-20-10-6-4-7-11-20/h4-13,16,31H,3,14-15,17-18H2,1-2H3
InChIKeyHLCPDBZSBROTMF-UHFFFAOYSA-N
MW471.52 g/mol
LogP6.17
Rot. Bonds10

About 2-[2-(ethylaminomethyl)-3-phenyl-4-phenylmethoxy-6-(trifluoromethyl)phenyl]ethyl acetate

2-[2-(ethylaminomethyl)-3-phenyl-4-phenylmethoxy-6-(trifluoromethyl)phenyl]ethyl acetate (PubChem CID 174607844) has the molecular formula C27H28F3NO3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 2-[2-(ethylaminomethyl)-3-phenyl-4-phenylmethoxy-6-(trifluoromethyl)phenyl]ethyl acetate.

Molecular Properties

Compound Name2-[2-(ethylaminomethyl)-3-phenyl-4-phenylmethoxy-6-(trifluoromethyl)phenyl]ethyl acetate
PubChem CID174607844
Molecular FormulaC27H28F3NO3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC Name2-[2-(ethylaminomethyl)-3-phenyl-4-phenylmethoxy-6-(trifluoromethyl)phenyl]ethyl acetate
SMILESCCNCc1c(CCOC(C)=O)c(C(F)(F)F)cc(OCc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H28F3NO3/c1-3-31-17-23-22(14-15-33-19(2)32)24(27(28,29)30)16-25(26(23)21-12-8-5-9-13-21)34-18-20-10-6-4-7-11-20/h4-13,16,31H,3,14-15,17-18H2,1-2H3
InChIKeyHLCPDBZSBROTMF-UHFFFAOYSA-N
XLogP6.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-amino-4-phenylmethoxynaphthalen-1-yl)ethyl acetate
CID 11232944
2-phenylethyl acetate
CID 7654
ethane;1-phenylmethoxy-2-(trifluoromethyl)benzene
CID 144801001
5-acetyl-2-phenylmethoxy-4-(trifluoromethyl)benzonitrile
CID 91864212
acetic acid;2-phenylethyl acetate
CID 174791962
2-(2-formyl-4-phenylmethoxyphenoxy)ethyl acetate
CID 150506758
2-(3-chlorophenyl)-3-phenylmethoxythiophene;ethyl acetate
CID 175238710
1-[4-(3-phenylmethoxyphenyl)-2-(trifluoromethyl)phenyl]ethanone
CID 175647114
1-[2-ethyl-4-phenylmethoxy-6-(trifluoromethyl)phenyl]ethanone
CID 91864206
benzyl acetate
CID 8785
4-methoxy-N-(3-methoxypropylcarbamoyl)-5-phenylmethoxy-2-(trifluoromethyl)benzamide
CID 143825452
1-phenyl-3-[[2-(trifluoromethyl)phenoxy]methyl]benzene
CID 91062970

Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethylaminomethyl)-3-phenyl-4-phenylmethoxy-6-(trifluoromethyl)phenyl]ethyl acetate?
The IUPAC name of 2-[2-(ethylaminomethyl)-3-phenyl-4-phenylmethoxy-6-(trifluoromethyl)phenyl]ethyl acetate (CID 174607844) is 2-[2-(ethylaminomethyl)-3-phenyl-4-phenylmethoxy-6-(trifluoromethyl)phenyl]ethyl acetate.
What is the SMILES notation for 2-[2-(ethylaminomethyl)-3-phenyl-4-phenylmethoxy-6-(trifluoromethyl)phenyl]ethyl acetate?
The canonical SMILES for 2-[2-(ethylaminomethyl)-3-phenyl-4-phenylmethoxy-6-(trifluoromethyl)phenyl]ethyl acetate is CCNCc1c(CCOC(C)=O)c(C(F)(F)F)cc(OCc2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2-[2-(ethylaminomethyl)-3-phenyl-4-phenylmethoxy-6-(trifluoromethyl)phenyl]ethyl acetate?
The InChIKey is HLCPDBZSBROTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO3/c1-3-31-17-23-22(14-15-33-19(2)32)24(27(28,29)30)16-25(26(23)21-12-8-5-9-13-21)34-18-20-10-6-4-7-11-20/h4-13,16,31H,3,14-15,17-18H2,1-2H3.
What are the key properties of 2-[2-(ethylaminomethyl)-3-phenyl-4-phenylmethoxy-6-(trifluoromethyl)phenyl]ethyl acetate?
2-[2-(ethylaminomethyl)-3-phenyl-4-phenylmethoxy-6-(trifluoromethyl)phenyl]ethyl acetate has a molecular weight of 471.52 g/mol, XLogP of 6.17, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethylaminomethyl)-3-phenyl-4-phenylmethoxy-6-(trifluoromethyl)phenyl]ethyl acetate is sourced from PubChem (CID 174607844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).