[5-[2-[[acetyl(ethyl)amino]methyl]phenyl]-3-chloro-2-(trifluoromethyl)phenyl]methyl acetate

C21H21ClF3NO3 — CID 174607882

IUPAC[5-[2-[[acetyl(ethyl)amino]methyl]phenyl]-3-chloro-2-(trifluoromethyl)phenyl]methyl acetate
SMILESCCN(Cc1ccccc1-c1cc(Cl)c(C(F)(F)F)c(COC(C)=O)c1)C(C)=O
InChIInChI=1S/C21H21ClF3NO3/c1-4-26(13(2)27)11-15-7-5-6-8-18(15)16-9-17(12-29-14(3)28)20(19(22)10-16)21(23,24)25/h5-10H,4,11-12H2,1-3H3
InChIKeyZOEQBXCOUBHVHY-UHFFFAOYSA-N
MW427.85 g/mol
LogP5.46
Rot. Bonds6

About [5-[2-[[acetyl(ethyl)amino]methyl]phenyl]-3-chloro-2-(trifluoromethyl)phenyl]methyl acetate

[5-[2-[[acetyl(ethyl)amino]methyl]phenyl]-3-chloro-2-(trifluoromethyl)phenyl]methyl acetate (PubChem CID 174607882) has the molecular formula C21H21ClF3NO3 and a molecular weight of 427.85 g/mol. Its IUPAC name is [5-[2-[[acetyl(ethyl)amino]methyl]phenyl]-3-chloro-2-(trifluoromethyl)phenyl]methyl acetate.

Molecular Properties

Compound Name[5-[2-[[acetyl(ethyl)amino]methyl]phenyl]-3-chloro-2-(trifluoromethyl)phenyl]methyl acetate
PubChem CID174607882
Molecular FormulaC21H21ClF3NO3
Molecular Weight427.85 g/mol
Exact Mass427.12
IUPAC Name[5-[2-[[acetyl(ethyl)amino]methyl]phenyl]-3-chloro-2-(trifluoromethyl)phenyl]methyl acetate
SMILESCCN(Cc1ccccc1-c1cc(Cl)c(C(F)(F)F)c(COC(C)=O)c1)C(C)=O
InChIInChI=1S/C21H21ClF3NO3/c1-4-26(13(2)27)11-15-7-5-6-8-18(15)16-9-17(12-29-14(3)28)20(19(22)10-16)21(23,24)25/h5-10H,4,11-12H2,1-3H3
InChIKeyZOEQBXCOUBHVHY-UHFFFAOYSA-N
XLogP5.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.85
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]phenyl]-4,5-dimethoxyphenyl]methyl acetate
CID 174622834
N-ethyl-N-[[4-(2-hydroxy-2-methylpropyl)-2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 154346421
tert-butyl N-[[2-(3-chloro-5-fluoro-4-hydroxyphenyl)phenyl]methyl]-N-methylcarbamate
CID 172890587
2-[5-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-2-(trifluoromethyl)phenyl]acetic acid
CID 58149252
2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]acetic acid
CID 87072391
(2-sulfanylphenyl)methyl acetate
CID 118370744
2-amino-N-[(2-chlorophenyl)methyl]-N-ethyl-2-methylpropanamide
CID 61265237
N-[[2-[(3-chloro-2-fluorophenyl)sulfonylamino]phenyl]methyl]-N-ethylacetamide
CID 60532304
2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-fluorophenyl]acetic acid
CID 66607775
1-chloro-3-ethyl-2-(trifluoromethyl)benzene
CID 71072896
2-[3-chloro-5-[2-[[(4-chlorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 66607656
[2-(3-methoxyphenyl)phenyl]methyl N,N-diethylcarbamate
CID 57278925

Frequently Asked Questions

What is the IUPAC name of [5-[2-[[acetyl(ethyl)amino]methyl]phenyl]-3-chloro-2-(trifluoromethyl)phenyl]methyl acetate?
The IUPAC name of [5-[2-[[acetyl(ethyl)amino]methyl]phenyl]-3-chloro-2-(trifluoromethyl)phenyl]methyl acetate (CID 174607882) is [5-[2-[[acetyl(ethyl)amino]methyl]phenyl]-3-chloro-2-(trifluoromethyl)phenyl]methyl acetate.
What is the SMILES notation for [5-[2-[[acetyl(ethyl)amino]methyl]phenyl]-3-chloro-2-(trifluoromethyl)phenyl]methyl acetate?
The canonical SMILES for [5-[2-[[acetyl(ethyl)amino]methyl]phenyl]-3-chloro-2-(trifluoromethyl)phenyl]methyl acetate is CCN(Cc1ccccc1-c1cc(Cl)c(C(F)(F)F)c(COC(C)=O)c1)C(C)=O.
What is the InChIKey of [5-[2-[[acetyl(ethyl)amino]methyl]phenyl]-3-chloro-2-(trifluoromethyl)phenyl]methyl acetate?
The InChIKey is ZOEQBXCOUBHVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO3/c1-4-26(13(2)27)11-15-7-5-6-8-18(15)16-9-17(12-29-14(3)28)20(19(22)10-16)21(23,24)25/h5-10H,4,11-12H2,1-3H3.
What are the key properties of [5-[2-[[acetyl(ethyl)amino]methyl]phenyl]-3-chloro-2-(trifluoromethyl)phenyl]methyl acetate?
[5-[2-[[acetyl(ethyl)amino]methyl]phenyl]-3-chloro-2-(trifluoromethyl)phenyl]methyl acetate has a molecular weight of 427.85 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[[acetyl(ethyl)amino]methyl]phenyl]-3-chloro-2-(trifluoromethyl)phenyl]methyl acetate is sourced from PubChem (CID 174607882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).