(1S,2R,4R)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid

C9H12F3NO4 — CID 167721081

IUPAC(1S,2R,4R)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](O)C[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO4/c10-9(11,12)8(17)13-6-3-4(14)1-2-5(6)7(15)16/h4-6,14H,1-3H2,(H,13,17)(H,15,16)/t4-,5+,6-/m1/s1
InChIKeyAPWOFGWNGGATOP-NGJCXOISSA-N
MW255.19 g/mol
LogP0.28
Rot. Bonds2

About (1S,2R,4R)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid

(1S,2R,4R)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 167721081) has the molecular formula C9H12F3NO4 and a molecular weight of 255.19 g/mol. Its IUPAC name is (1S,2R,4R)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4R)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid
PubChem CID167721081
Molecular FormulaC9H12F3NO4
Molecular Weight255.19 g/mol
Exact Mass255.07
IUPAC Name(1S,2R,4R)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](O)C[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO4/c10-9(11,12)8(17)13-6-3-4(14)1-2-5(6)7(15)16/h4-6,14H,1-3H2,(H,13,17)(H,15,16)/t4-,5+,6-/m1/s1
InChIKeyAPWOFGWNGGATOP-NGJCXOISSA-N
XLogP0.28
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of (1S,2R,4R)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid (CID 167721081) is (1S,2R,4R)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,4R)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,2R,4R)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CC[C@@H](O)C[C@H]1NC(=O)C(F)(F)F.
What is the InChIKey of (1S,2R,4R)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is APWOFGWNGGATOP-NGJCXOISSA-N. The full InChI is InChI=1S/C9H12F3NO4/c10-9(11,12)8(17)13-6-3-4(14)1-2-5(6)7(15)16/h4-6,14H,1-3H2,(H,13,17)(H,15,16)/t4-,5+,6-/m1/s1.
What are the key properties of (1S,2R,4R)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid?
(1S,2R,4R)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 255.19 g/mol, XLogP of 0.28, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-4-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167721081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).