methyl 3-anilino-3-[3-(trifluoromethyl)phenyl]propanoate

C17H16F3NO2 — CID 146161372

IUPACmethyl 3-anilino-3-[3-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)CC(Nc1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3NO2/c1-23-16(22)11-15(21-14-8-3-2-4-9-14)12-6-5-7-13(10-12)17(18,19)20/h2-10,15,21H,11H2,1H3
InChIKeyVIOGJASYCYWKHN-UHFFFAOYSA-N
MW323.31 g/mol
LogP4.42
Rot. Bonds5

About methyl 3-anilino-3-[3-(trifluoromethyl)phenyl]propanoate

methyl 3-anilino-3-[3-(trifluoromethyl)phenyl]propanoate (PubChem CID 146161372) has the molecular formula C17H16F3NO2 and a molecular weight of 323.31 g/mol. Its IUPAC name is methyl 3-anilino-3-[3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-anilino-3-[3-(trifluoromethyl)phenyl]propanoate
PubChem CID146161372
Molecular FormulaC17H16F3NO2
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Namemethyl 3-anilino-3-[3-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)CC(Nc1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H16F3NO2/c1-23-16(22)11-15(21-14-8-3-2-4-9-14)12-6-5-7-13(10-12)17(18,19)20/h2-10,15,21H,11H2,1H3
InChIKeyVIOGJASYCYWKHN-UHFFFAOYSA-N
XLogP4.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tug-469
CID 46941175
3-[4-(Benzylamino)phenyl]propanoic acid
CID 23346507
3-(4-{[(2',6'-Dimethylbiphenyl-3-yl)methyl]amino}phenyl)propanoic acid
CID 23157191
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-Fluorophenyl)methyl]amino}phenyl)propanoic acid
CID 24825497
Diethyl [anilino(phenyl)methyl]malonate
CID 2899272
3-[4-[(3-Phenylphenyl)methylamino]phenyl]propanoic acid
CID 54583098
3-[4-[[3-(4-Methylphenyl)phenyl]methylamino]phenyl]propanoic acid
CID 54583099
3-[4-[[3-(Trifluoromethyl)phenyl]methylamino]phenyl]propanoic acid
CID 54586984
3-[2-Fluoro-4-[[3-(2-methylphenyl)phenyl]methylamino]phenyl]propanoic acid
CID 60195038
3-[4-[[3-(2-Ethylphenyl)phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 60195039

Frequently Asked Questions

What is the IUPAC name of methyl 3-anilino-3-[3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 3-anilino-3-[3-(trifluoromethyl)phenyl]propanoate (CID 146161372) is methyl 3-anilino-3-[3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-anilino-3-[3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 3-anilino-3-[3-(trifluoromethyl)phenyl]propanoate is COC(=O)CC(Nc1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-anilino-3-[3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is VIOGJASYCYWKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2/c1-23-16(22)11-15(21-14-8-3-2-4-9-14)12-6-5-7-13(10-12)17(18,19)20/h2-10,15,21H,11H2,1H3.
What are the key properties of methyl 3-anilino-3-[3-(trifluoromethyl)phenyl]propanoate?
methyl 3-anilino-3-[3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 323.31 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-anilino-3-[3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 146161372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).