3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid

C9H12F3NO3 — CID 14788220

IUPAC3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NC(=O)C(F)(F)F)C1
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)8(16)13-6-3-1-2-5(4-6)7(14)15/h5-6H,1-4H2,(H,13,16)(H,14,15)
InChIKeyYMZUCIDZJUHYRY-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.31
Rot. Bonds2

About 3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid

3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 14788220) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is 3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid
PubChem CID14788220
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NC(=O)C(F)(F)F)C1
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)8(16)13-6-3-1-2-5(4-6)7(14)15/h5-6H,1-4H2,(H,13,16)(H,14,15)
InChIKeyYMZUCIDZJUHYRY-UHFFFAOYSA-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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Related Compounds

(1S,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4-difluorocyclohexane-1-carboxylic acid
CID 167738606
(3S)-4,4,4-trifluoro-3-pyrrolidin-2-ylbutanoic acid
CID 134964498
(1S,3R)-3-acetamidocyclohexane-1-carboxylic acid
CID 95375248
2-[(2,2,2-Trifluoroacetyl)amino]cyclohexane-1-carboxylic acid
CID 12512583
rac-(1R,2S)-2-(trifluoroacetamido)cyclohexane-1-carboxylic acid
CID 12512584
(1r,4r)-4-[(Trifluoroacetamido)methyl]cyclohexane-1-carboxylic acid
CID 14788219
2-Cyclohexyl-2-(2,2,2-trifluoroacetamido)acetic acid
CID 54901679
(1S,5R)-5-((tert-Butoxycarbonyl)amino)-3,3-difluorocyclohexanecarboxylic acid
CID 69756723
cis-5-(Tert-butoxycarbonylamino)-3,3-difluoro-cyclohexanecarboxylic acid
CID 77708546
(1S,2R)-2-(trifluoroacetamido)cyclohexane-1-carboxylic acid
CID 84701109
(1R,3R)-3-Aminocyclohexane-1-carboxylic acid 2,2,2-trifluoroacetic acid salt
CID 86681198
(1S,3R)-3-aminocyclohexanecarboxylic acid trifluoroacetate
CID 86681199

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid (CID 14788220) is 3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(NC(=O)C(F)(F)F)C1.
What is the InChIKey of 3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is YMZUCIDZJUHYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c10-9(11,12)8(16)13-6-3-1-2-5(4-6)7(14)15/h5-6H,1-4H2,(H,13,16)(H,14,15).
What are the key properties of 3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid?
3-[(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 3-[(2,2,2-trifluoroacetyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 14788220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).