cis-(1R,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid

C9H12F3NO3 — CID 12512584

IUPACcis-(1R,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)8(16)13-6-4-2-1-3-5(6)7(14)15/h5-6H,1-4H2,(H,13,16)(H,14,15)/t5-,6+/m1/s1
InChIKeyAQCLWLKEHNRAEI-RITPCOANSA-N
MW239.19 g/mol
LogP1.31
Rot. Bonds2

About cis-(1R,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 12512584) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid
PubChem CID12512584
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Namecis-(1R,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCCC[C@@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)8(16)13-6-4-2-1-3-5(6)7(14)15/h5-6H,1-4H2,(H,13,16)(H,14,15)/t5-,6+/m1/s1
InChIKeyAQCLWLKEHNRAEI-RITPCOANSA-N
XLogP1.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid (CID 12512584) is cis-(1R,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CCCC[C@@H]1NC(=O)C(F)(F)F.
What is the InChIKey of cis-(1R,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is AQCLWLKEHNRAEI-RITPCOANSA-N. The full InChI is InChI=1S/C9H12F3NO3/c10-9(11,12)8(16)13-6-4-2-1-3-5(6)7(14)15/h5-6H,1-4H2,(H,13,16)(H,14,15)/t5-,6+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 239.19 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 12512584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).