methyl 3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate;1-phenylethanamine

C25H27F3N2O2 — CID 143944857

IUPACmethyl 3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate;1-phenylethanamine
SMILESCC(N)c1ccccc1.COC(=O)C(CNc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO2.C8H11N/c1-23-16(22)15(11-21-14-5-3-2-4-6-14)12-7-9-13(10-8-12)17(18,19)20;1-7(9)8-5-3-2-4-6-8/h2-10,15,21H,11H2,1H3;2-7H,9H2,1H3
InChIKeyPFKGUGVOOVAXQC-UHFFFAOYSA-N
MW444.50 g/mol
LogP5.78
Rot. Bonds6

About methyl 3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate;1-phenylethanamine

methyl 3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate;1-phenylethanamine (PubChem CID 143944857) has the molecular formula C25H27F3N2O2 and a molecular weight of 444.50 g/mol. Its IUPAC name is methyl 3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate;1-phenylethanamine.

Molecular Properties

Compound Namemethyl 3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate;1-phenylethanamine
PubChem CID143944857
Molecular FormulaC25H27F3N2O2
Molecular Weight444.50 g/mol
Exact Mass444.20
IUPAC Namemethyl 3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate;1-phenylethanamine
SMILESCC(N)c1ccccc1.COC(=O)C(CNc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16F3NO2.C8H11N/c1-23-16(22)15(11-21-14-5-3-2-4-6-14)12-7-9-13(10-8-12)17(18,19)20;1-7(9)8-5-3-2-4-6-8/h2-10,15,21H,11H2,1H3;2-7H,9H2,1H3
InChIKeyPFKGUGVOOVAXQC-UHFFFAOYSA-N
XLogP5.78
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-{[(4-Phenylphenyl)methyl]amino}phenyl)propanoic acid
CID 24825484
3-(3-{[(4-Phenylphenyl)methyl]amino}phenyl)propanoic acid
CID 24825486
(R)-methyl 2-(4-aminophenyl)-2-((R)-piperidin-2-yl)acetate
CID 52949721
methyl 2-[4-[4-[[(2S,3S)-2-amino-3-methylpentyl]-[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]phenyl]acetate
CID 118727683
Dimethyl [phenyl(phenylamino)methyl]propanedioate
CID 3385833
US11261186, Example 52
CID 121446929
US11261186, Example 47
CID 121447156
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
Methyl {4-[(diphenylacetyl)amino]phenyl}acetate
CID 1295002
2-[4-(Cyclohexylamino)-2-fluoro-phenyl]propionic acid
CID 60155530

Frequently Asked Questions

What is the IUPAC name of methyl 3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate;1-phenylethanamine?
The IUPAC name of methyl 3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate;1-phenylethanamine (CID 143944857) is methyl 3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate;1-phenylethanamine.
What is the SMILES notation for methyl 3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate;1-phenylethanamine?
The canonical SMILES for methyl 3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate;1-phenylethanamine is CC(N)c1ccccc1.COC(=O)C(CNc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate;1-phenylethanamine?
The InChIKey is PFKGUGVOOVAXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2.C8H11N/c1-23-16(22)15(11-21-14-5-3-2-4-6-14)12-7-9-13(10-8-12)17(18,19)20;1-7(9)8-5-3-2-4-6-8/h2-10,15,21H,11H2,1H3;2-7H,9H2,1H3.
What are the key properties of methyl 3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate;1-phenylethanamine?
methyl 3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate;1-phenylethanamine has a molecular weight of 444.50 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-anilino-2-[4-(trifluoromethyl)phenyl]propanoate;1-phenylethanamine is sourced from PubChem (CID 143944857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).