2-[4-[[N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetate

C28H29F3NO3- — CID 18448376

IUPAC2-[4-[[N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetate
SMILESCCCCN(Cc1ccc(OCC(=O)[O-])c(C)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C28H30F3NO3/c1-4-5-15-32(17-21-9-14-26(19(2)16-21)35-18-27(33)34)25-8-6-7-24(20(25)3)22-10-12-23(13-11-22)28(29,30)31/h6-14,16H,4-5,15,17-18H2,1-3H3,(H,33,34)/p-1
InChIKeyWFZQERNBKRHAIN-UHFFFAOYSA-M
MW484.54 g/mol
LogP5.92
Rot. Bonds10

About 2-[4-[[N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetate

2-[4-[[N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetate (PubChem CID 18448376) has the molecular formula C28H29F3NO3- and a molecular weight of 484.54 g/mol. Its IUPAC name is 2-[4-[[N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetate.

Molecular Properties

Compound Name2-[4-[[N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetate
PubChem CID18448376
Molecular FormulaC28H29F3NO3-
Molecular Weight484.54 g/mol
Exact Mass484.21
IUPAC Name2-[4-[[N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetate
SMILESCCCCN(Cc1ccc(OCC(=O)[O-])c(C)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1C
InChIInChI=1S/C28H30F3NO3/c1-4-5-15-32(17-21-9-14-26(19(2)16-21)35-18-27(33)34)25-8-6-7-24(20(25)3)22-10-12-23(13-11-22)28(29,30)31/h6-14,16H,4-5,15,17-18H2,1-3H3,(H,33,34)/p-1
InChIKeyWFZQERNBKRHAIN-UHFFFAOYSA-M
XLogP5.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.54
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[butyl-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetate
CID 18448377
2-[4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-methylphenoxy]acetate
CID 18448385
2-[4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-2-methylphenoxy]acetate
CID 18448363
ethyl 2-[4-[[butyl-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoate
CID 18448411
2-[4-[[N-(2-cyclopropylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid
CID 18448360
2-[4-[[N-butanoyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid
CID 18448320
2-[4-[2-[4-(carboxylatomethoxy)-3-methylphenyl]propan-2-yl]-2-methylphenoxy]acetate
CID 4228987
[2-methyl-4-[[2-pentyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl] butaneperoxoate
CID 91251405
ethyl 2-methyl-2-[2-methyl-4-[[(4-methylphenyl)methyl-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]phenoxy]propanoate
CID 58622899
2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 142816017
2-methyl-4-propyl-1-[4-(trifluoromethyl)phenyl]benzene
CID 142940681
2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid
CID 10480651

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetate?
The IUPAC name of 2-[4-[[N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetate (CID 18448376) is 2-[4-[[N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetate.
What is the SMILES notation for 2-[4-[[N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetate?
The canonical SMILES for 2-[4-[[N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetate is CCCCN(Cc1ccc(OCC(=O)[O-])c(C)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1C.
What is the InChIKey of 2-[4-[[N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetate?
The InChIKey is WFZQERNBKRHAIN-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H30F3NO3/c1-4-5-15-32(17-21-9-14-26(19(2)16-21)35-18-27(33)34)25-8-6-7-24(20(25)3)22-10-12-23(13-11-22)28(29,30)31/h6-14,16H,4-5,15,17-18H2,1-3H3,(H,33,34)/p-1.
What are the key properties of 2-[4-[[N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetate?
2-[4-[[N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetate has a molecular weight of 484.54 g/mol, XLogP of 5.92, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetate is sourced from PubChem (CID 18448376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).