2-amino-3-(2-chlorophenyl)-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid

C18H17ClF3NO3 — CID 57077928

IUPAC2-amino-3-(2-chlorophenyl)-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid
SMILESNC(CO)(C(=O)O)C(Cc1cccc(C(F)(F)F)c1)c1ccccc1Cl
InChIInChI=1S/C18H17ClF3NO3/c19-15-7-2-1-6-13(15)14(17(23,10-24)16(25)26)9-11-4-3-5-12(8-11)18(20,21)22/h1-8,14,24H,9-10,23H2,(H,25,26)
InChIKeyCGFUSWZADKPLMG-UHFFFAOYSA-N
MW387.79 g/mol
LogP3.46
Rot. Bonds6

About 2-amino-3-(2-chlorophenyl)-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid

2-amino-3-(2-chlorophenyl)-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 57077928) has the molecular formula C18H17ClF3NO3 and a molecular weight of 387.79 g/mol. Its IUPAC name is 2-amino-3-(2-chlorophenyl)-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-chlorophenyl)-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid
PubChem CID57077928
Molecular FormulaC18H17ClF3NO3
Molecular Weight387.79 g/mol
Exact Mass387.08
IUPAC Name2-amino-3-(2-chlorophenyl)-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid
SMILESNC(CO)(C(=O)O)C(Cc1cccc(C(F)(F)F)c1)c1ccccc1Cl
InChIInChI=1S/C18H17ClF3NO3/c19-15-7-2-1-6-13(15)14(17(23,10-24)16(25)26)9-11-4-3-5-12(8-11)18(20,21)22/h1-8,14,24H,9-10,23H2,(H,25,26)
InChIKeyCGFUSWZADKPLMG-UHFFFAOYSA-N
XLogP3.46
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.79
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-chloro-2-[1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-yl]benzene
CID 79437571
1-(3-chloro-2-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 64713286
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
2-bromo-3-[3-(trifluoromethyl)phenyl]propanamide
CID 104513003
(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 70396807
dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 10503338
2-phenyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 65431890
ethyl (3R)-3-(2-chlorophenyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
CID 7298836
(1S)-1-(2-chlorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 28530583
1-(2-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]ethanol
CID 63084701
1-amino-1-phenyl-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 116551173
1-(2-benzyl-3-chloropropyl)-3-(trifluoromethyl)benzene
CID 66033607

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-chlorophenyl)-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 2-amino-3-(2-chlorophenyl)-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid (CID 57077928) is 2-amino-3-(2-chlorophenyl)-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 2-amino-3-(2-chlorophenyl)-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 2-amino-3-(2-chlorophenyl)-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid is NC(CO)(C(=O)O)C(Cc1cccc(C(F)(F)F)c1)c1ccccc1Cl.
What is the InChIKey of 2-amino-3-(2-chlorophenyl)-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is CGFUSWZADKPLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3NO3/c19-15-7-2-1-6-13(15)14(17(23,10-24)16(25)26)9-11-4-3-5-12(8-11)18(20,21)22/h1-8,14,24H,9-10,23H2,(H,25,26).
What are the key properties of 2-amino-3-(2-chlorophenyl)-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid?
2-amino-3-(2-chlorophenyl)-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 387.79 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-chlorophenyl)-2-(hydroxymethyl)-4-[3-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 57077928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).