2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N,N-diethylpropanamide

C20H21ClF3NO3 — CID 13094100

IUPAC2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C20H21ClF3NO3/c1-4-25(5-2)19(26)13(3)27-15-7-9-16(10-8-15)28-18-11-6-14(12-17(18)21)20(22,23)24/h6-13H,4-5H2,1-3H3
InChIKeyLHCZISIPGHZLBI-UHFFFAOYSA-N
MW415.84 g/mol
LogP5.79
Rot. Bonds7

About 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N,N-diethylpropanamide

2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N,N-diethylpropanamide (PubChem CID 13094100) has the molecular formula C20H21ClF3NO3 and a molecular weight of 415.84 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N,N-diethylpropanamide.

Molecular Properties

Compound Name2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N,N-diethylpropanamide
PubChem CID13094100
Molecular FormulaC20H21ClF3NO3
Molecular Weight415.84 g/mol
Exact Mass415.12
IUPAC Name2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C20H21ClF3NO3/c1-4-25(5-2)19(26)13(3)27-15-7-9-16(10-8-15)28-18-11-6-14(12-17(18)21)20(22,23)24/h6-13H,4-5H2,1-3H3
InChIKeyLHCZISIPGHZLBI-UHFFFAOYSA-N
XLogP5.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.84
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N,N-diethylpropanamide?
The IUPAC name of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N,N-diethylpropanamide (CID 13094100) is 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N,N-diethylpropanamide.
What is the SMILES notation for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N,N-diethylpropanamide?
The canonical SMILES for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N,N-diethylpropanamide is CCN(CC)C(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N,N-diethylpropanamide?
The InChIKey is LHCZISIPGHZLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3NO3/c1-4-25(5-2)19(26)13(3)27-15-7-9-16(10-8-15)28-18-11-6-14(12-17(18)21)20(22,23)24/h6-13H,4-5H2,1-3H3.
What are the key properties of 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N,N-diethylpropanamide?
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N,N-diethylpropanamide has a molecular weight of 415.84 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-N,N-diethylpropanamide is sourced from PubChem (CID 13094100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).