trans-(1R,2S)-2-methyl-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid

C13H12F3NO3 — CID 178194698

IUPACtrans-(1R,2S)-2-methyl-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid
SMILESC[C@@]1(c2ccccc2)C[C@]1(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H12F3NO3/c1-11(8-5-3-2-4-6-8)7-12(11,10(19)20)17-9(18)13(14,15)16/h2-6H,7H2,1H3,(H,17,18)(H,19,20)/t11-,12-/m0/s1
InChIKeyVOYLHTRWFOSVDH-RYUDHWBXSA-N
MW287.24 g/mol
LogP1.85
Rot. Bonds3

About trans-(1R,2S)-2-methyl-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid

trans-(1R,2S)-2-methyl-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid (PubChem CID 178194698) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is trans-(1R,2S)-2-methyl-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-methyl-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid
PubChem CID178194698
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Nametrans-(1R,2S)-2-methyl-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid
SMILESC[C@@]1(c2ccccc2)C[C@]1(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C13H12F3NO3/c1-11(8-5-3-2-4-6-8)7-12(11,10(19)20)17-9(18)13(14,15)16/h2-6H,7H2,1H3,(H,17,18)(H,19,20)/t11-,12-/m0/s1
InChIKeyVOYLHTRWFOSVDH-RYUDHWBXSA-N
XLogP1.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-methyl-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-methyl-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid (CID 178194698) is trans-(1R,2S)-2-methyl-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-methyl-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-methyl-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid is C[C@@]1(c2ccccc2)C[C@]1(NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of trans-(1R,2S)-2-methyl-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid?
The InChIKey is VOYLHTRWFOSVDH-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-11(8-5-3-2-4-6-8)7-12(11,10(19)20)17-9(18)13(14,15)16/h2-6H,7H2,1H3,(H,17,18)(H,19,20)/t11-,12-/m0/s1.
What are the key properties of trans-(1R,2S)-2-methyl-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-2-methyl-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid has a molecular weight of 287.24 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-methyl-2-phenyl-1-[(2,2,2-trifluoroacetyl)amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 178194698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).