2-[(2,5-dichlorophenyl)methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

C17H14Cl2F3NO2 — CID 166643841

IUPAC2-[(2,5-dichlorophenyl)methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)C(Cc1ccc(C(F)(F)F)cc1)NCc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H14Cl2F3NO2/c18-13-5-6-14(19)11(8-13)9-23-15(16(24)25)7-10-1-3-12(4-2-10)17(20,21)22/h1-6,8,15,23H,7,9H2,(H,24,25)
InChIKeyUYMOHRJJNZGVAE-UHFFFAOYSA-N
MW392.20 g/mol
LogP4.80
Rot. Bonds6

About 2-[(2,5-dichlorophenyl)methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

2-[(2,5-dichlorophenyl)methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 166643841) has the molecular formula C17H14Cl2F3NO2 and a molecular weight of 392.20 g/mol. Its IUPAC name is 2-[(2,5-dichlorophenyl)methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2,5-dichlorophenyl)methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID166643841
Molecular FormulaC17H14Cl2F3NO2
Molecular Weight392.20 g/mol
Exact Mass391.04
IUPAC Name2-[(2,5-dichlorophenyl)methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)C(Cc1ccc(C(F)(F)F)cc1)NCc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H14Cl2F3NO2/c18-13-5-6-14(19)11(8-13)9-23-15(16(24)25)7-10-1-3-12(4-2-10)17(20,21)22/h1-6,8,15,23H,7,9H2,(H,24,25)
InChIKeyUYMOHRJJNZGVAE-UHFFFAOYSA-N
XLogP4.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.20
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 175779531
(2R)-2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoic acid
CID 120511304
2-[(2,5-dichlorophenyl)methylamino]pentanoic acid
CID 65316981
2-[(2-chlorophenyl)methylamino]-3-phenylpropanoic acid
CID 14259182
2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid
CID 170895454
2-[(4-chlorophenyl)methyl]-3-(2,5-dichlorophenyl)propanoic acid
CID 65316701
(2R)-3-hydroxy-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanoic acid
CID 80751533
(4-fluorophenyl)methyl (2S)-2-[(2,4-dichlorophenyl)methylamino]-3-phenylpropanoate
CID 176897825
2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dichlorobenzene
CID 63444582
3-(1H-indol-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 68812625
2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]-4,4,4-trifluorobutanoic acid
CID 167805745
2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 102563013

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichlorophenyl)methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-[(2,5-dichlorophenyl)methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 166643841) is 2-[(2,5-dichlorophenyl)methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[(2,5-dichlorophenyl)methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[(2,5-dichlorophenyl)methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid is O=C(O)C(Cc1ccc(C(F)(F)F)cc1)NCc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[(2,5-dichlorophenyl)methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is UYMOHRJJNZGVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2F3NO2/c18-13-5-6-14(19)11(8-13)9-23-15(16(24)25)7-10-1-3-12(4-2-10)17(20,21)22/h1-6,8,15,23H,7,9H2,(H,24,25).
What are the key properties of 2-[(2,5-dichlorophenyl)methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
2-[(2,5-dichlorophenyl)methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 392.20 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorophenyl)methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 166643841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).