2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(dimethylamino)ethanol

C21H26ClF2NO4 — CID 71494567

IUPAC2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(dimethylamino)ethanol
SMILESCC(C)(Oc1ccc(C(F)(F)c2ccc(Cl)cc2)cc1)C(=O)O.CN(C)CCO
InChIInChI=1S/C17H15ClF2O3.C4H11NO/c1-16(2,15(21)22)23-14-9-5-12(6-10-14)17(19,20)11-3-7-13(18)8-4-11;1-5(2)3-4-6/h3-10H,1-2H3,(H,21,22);6H,3-4H2,1-2H3
InChIKeyFYOHVZDPLSIJBR-UHFFFAOYSA-N
MW429.89 g/mol
LogP4.26
Rot. Bonds7

About 2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(dimethylamino)ethanol

2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(dimethylamino)ethanol (PubChem CID 71494567) has the molecular formula C21H26ClF2NO4 and a molecular weight of 429.89 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(dimethylamino)ethanol.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(dimethylamino)ethanol
PubChem CID71494567
Molecular FormulaC21H26ClF2NO4
Molecular Weight429.89 g/mol
Exact Mass429.15
IUPAC Name2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(dimethylamino)ethanol
SMILESCC(C)(Oc1ccc(C(F)(F)c2ccc(Cl)cc2)cc1)C(=O)O.CN(C)CCO
InChIInChI=1S/C17H15ClF2O3.C4H11NO/c1-16(2,15(21)22)23-14-9-5-12(6-10-14)17(19,20)11-3-7-13(18)8-4-11;1-5(2)3-4-6/h3-10H,1-2H3,(H,21,22);6H,3-4H2,1-2H3
InChIKeyFYOHVZDPLSIJBR-UHFFFAOYSA-N
XLogP4.26
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(diethylamino)ethanol
CID 71494433
CID 131878857
CID 131878857
2-[4-(1,1-difluoroethyl)phenoxy]-2-methylpropanoic acid
CID 143921045
2-(4-chlorophenoxy)-N-(2-hydroxyethyl)-2-methyl-N-propan-2-ylpropanamide
CID 43573477
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034
2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 70356908
2-(4-chlorophenoxy)-N-[(2-fluorophenyl)methyl]-N,2-dimethylpropanamide
CID 52892039
2-[4-(4-chlorobenzoyl)phenoxy]-N,2-dimethyl-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]propanamide
CID 59581884
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate;2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-hydroxyethyl(trimethyl)azanium
CID 160866166
2-(4-chlorophenoxy)-N-(cyclopentylmethyl)-N,2-dimethylpropanamide
CID 60603240
2-(4-chlorophenoxy)-2-methylpropanoate
CID 6918953
2-[4-[2-[butyl-(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10645655

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(dimethylamino)ethanol?
The IUPAC name of 2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(dimethylamino)ethanol (CID 71494567) is 2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(dimethylamino)ethanol.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(dimethylamino)ethanol?
The canonical SMILES for 2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(dimethylamino)ethanol is CC(C)(Oc1ccc(C(F)(F)c2ccc(Cl)cc2)cc1)C(=O)O.CN(C)CCO.
What is the InChIKey of 2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(dimethylamino)ethanol?
The InChIKey is FYOHVZDPLSIJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2O3.C4H11NO/c1-16(2,15(21)22)23-14-9-5-12(6-10-14)17(19,20)11-3-7-13(18)8-4-11;1-5(2)3-4-6/h3-10H,1-2H3,(H,21,22);6H,3-4H2,1-2H3.
What are the key properties of 2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(dimethylamino)ethanol?
2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(dimethylamino)ethanol has a molecular weight of 429.89 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)-difluoromethyl]phenoxy]-2-methylpropanoic acid;2-(dimethylamino)ethanol is sourced from PubChem (CID 71494567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).