dimethyl 2-(N-methylanilino)-3-[3-(trifluoromethyl)phenyl]butanedioate

C20H20F3NO4 — CID 171476410

IUPACdimethyl 2-(N-methylanilino)-3-[3-(trifluoromethyl)phenyl]butanedioate
SMILESCOC(=O)C(c1cccc(C(F)(F)F)c1)C(C(=O)OC)N(C)c1ccccc1
InChIInChI=1S/C20H20F3NO4/c1-24(15-10-5-4-6-11-15)17(19(26)28-3)16(18(25)27-2)13-8-7-9-14(12-13)20(21,22)23/h4-12,16-17H,1-3H3
InChIKeyNTRWKPJMTBXJLH-UHFFFAOYSA-N
MW395.38 g/mol
LogP3.64
Rot. Bonds6

About dimethyl 2-(N-methylanilino)-3-[3-(trifluoromethyl)phenyl]butanedioate

dimethyl 2-(N-methylanilino)-3-[3-(trifluoromethyl)phenyl]butanedioate (PubChem CID 171476410) has the molecular formula C20H20F3NO4 and a molecular weight of 395.38 g/mol. Its IUPAC name is dimethyl 2-(N-methylanilino)-3-[3-(trifluoromethyl)phenyl]butanedioate.

Molecular Properties

Compound Namedimethyl 2-(N-methylanilino)-3-[3-(trifluoromethyl)phenyl]butanedioate
PubChem CID171476410
Molecular FormulaC20H20F3NO4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Namedimethyl 2-(N-methylanilino)-3-[3-(trifluoromethyl)phenyl]butanedioate
SMILESCOC(=O)C(c1cccc(C(F)(F)F)c1)C(C(=O)OC)N(C)c1ccccc1
InChIInChI=1S/C20H20F3NO4/c1-24(15-10-5-4-6-11-15)17(19(26)28-3)16(18(25)27-2)13-8-7-9-14(12-13)20(21,22)23/h4-12,16-17H,1-3H3
InChIKeyNTRWKPJMTBXJLH-UHFFFAOYSA-N
XLogP3.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(N-methylanilino)-3-[3-(trifluoromethyl)phenyl]butanedioate?
The IUPAC name of dimethyl 2-(N-methylanilino)-3-[3-(trifluoromethyl)phenyl]butanedioate (CID 171476410) is dimethyl 2-(N-methylanilino)-3-[3-(trifluoromethyl)phenyl]butanedioate.
What is the SMILES notation for dimethyl 2-(N-methylanilino)-3-[3-(trifluoromethyl)phenyl]butanedioate?
The canonical SMILES for dimethyl 2-(N-methylanilino)-3-[3-(trifluoromethyl)phenyl]butanedioate is COC(=O)C(c1cccc(C(F)(F)F)c1)C(C(=O)OC)N(C)c1ccccc1.
What is the InChIKey of dimethyl 2-(N-methylanilino)-3-[3-(trifluoromethyl)phenyl]butanedioate?
The InChIKey is NTRWKPJMTBXJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4/c1-24(15-10-5-4-6-11-15)17(19(26)28-3)16(18(25)27-2)13-8-7-9-14(12-13)20(21,22)23/h4-12,16-17H,1-3H3.
What are the key properties of dimethyl 2-(N-methylanilino)-3-[3-(trifluoromethyl)phenyl]butanedioate?
dimethyl 2-(N-methylanilino)-3-[3-(trifluoromethyl)phenyl]butanedioate has a molecular weight of 395.38 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(N-methylanilino)-3-[3-(trifluoromethyl)phenyl]butanedioate is sourced from PubChem (CID 171476410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).