methyl 2-(4-methylanilino)-2-[4-(trifluoromethyl)phenyl]acetate

C17H16F3NO2 — CID 162405579

IUPACmethyl 2-(4-methylanilino)-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(Nc1ccc(C)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO2/c1-11-3-9-14(10-4-11)21-15(16(22)23-2)12-5-7-13(8-6-12)17(18,19)20/h3-10,15,21H,1-2H3
InChIKeyDOPFBRMIJYYAFQ-UHFFFAOYSA-N
MW323.31 g/mol
LogP4.34
Rot. Bonds4

About methyl 2-(4-methylanilino)-2-[4-(trifluoromethyl)phenyl]acetate

methyl 2-(4-methylanilino)-2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 162405579) has the molecular formula C17H16F3NO2 and a molecular weight of 323.31 g/mol. Its IUPAC name is methyl 2-(4-methylanilino)-2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-methylanilino)-2-[4-(trifluoromethyl)phenyl]acetate
PubChem CID162405579
Molecular FormulaC17H16F3NO2
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Namemethyl 2-(4-methylanilino)-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(Nc1ccc(C)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO2/c1-11-3-9-14(10-4-11)21-15(16(22)23-2)12-5-7-13(8-6-12)17(18,19)20/h3-10,15,21H,1-2H3
InChIKeyDOPFBRMIJYYAFQ-UHFFFAOYSA-N
XLogP4.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

alpha-(Phenylamino)benzeneacetic acid
CID 19375
methyl N-{3-methyl-5-[(4-methylphenyl)amino]-5-oxopentanoyl}phenylalaninate
CID 16467950
3-[4-({[4-(Trifluoromethyl)phenyl]methyl}amino)phenyl]propanoic acid
CID 24825494
3-(4-{[(4-Methylphenyl)methyl]amino}phenyl)propanoic acid
CID 24825496
3-[4-[[3-(Trifluoromethyl)phenyl]methylamino]phenyl]propanoic acid
CID 54586984
methyl (2S)-3-(4-aminophenyl)-2-(dibenzylamino)propanoate
CID 168287764
(S)-3-Phenyl-2-(3-p-tolyl-ureido)-propionic acid methyl ester
CID 940803
(2-Methylanilino)(phenyl)acetic acid
CID 43358
Propionic acid, 2-(4-(benzylamino)phenyl)-
CID 217831
2-(4-{[(4-Phenylphenyl)methyl]amino}phenyl)propanoic acid
CID 24825488
2-(4-{[(4-Phenylphenyl)methyl]amino}phenyl)acetic acid
CID 24825489
7-[4-[[4-(Methylamino)phenyl]methyl]phenyl]heptanoic acid
CID 15667426

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylanilino)-2-[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-(4-methylanilino)-2-[4-(trifluoromethyl)phenyl]acetate (CID 162405579) is methyl 2-(4-methylanilino)-2-[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-(4-methylanilino)-2-[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-(4-methylanilino)-2-[4-(trifluoromethyl)phenyl]acetate is COC(=O)C(Nc1ccc(C)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-(4-methylanilino)-2-[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is DOPFBRMIJYYAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2/c1-11-3-9-14(10-4-11)21-15(16(22)23-2)12-5-7-13(8-6-12)17(18,19)20/h3-10,15,21H,1-2H3.
What are the key properties of methyl 2-(4-methylanilino)-2-[4-(trifluoromethyl)phenyl]acetate?
methyl 2-(4-methylanilino)-2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 323.31 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylanilino)-2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 162405579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).