(1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylic acid

C9H10F3NO3 — CID 57316927

IUPAC(1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C9H10F3NO3/c10-9(11,12)8(16)13-6-4-2-1-3-5(6)7(14)15/h1-2,5-6H,3-4H2,(H,13,16)(H,14,15)/t5-,6-/m0/s1
InChIKeyPLQCVQHZXUUJQX-WDSKDSINSA-N
MW237.18 g/mol
LogP1.08
Rot. Bonds2

About (1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylic acid (PubChem CID 57316927) has the molecular formula C9H10F3NO3 and a molecular weight of 237.18 g/mol. Its IUPAC name is (1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylic acid
PubChem CID57316927
Molecular FormulaC9H10F3NO3
Molecular Weight237.18 g/mol
Exact Mass237.06
IUPAC Name(1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C9H10F3NO3/c10-9(11,12)8(16)13-6-4-2-1-3-5(6)7(14)15/h1-2,5-6H,3-4H2,(H,13,16)(H,14,15)/t5-,6-/m0/s1
InChIKeyPLQCVQHZXUUJQX-WDSKDSINSA-N
XLogP1.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylic acid (CID 57316927) is (1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@@H]1NC(=O)C(F)(F)F.
What is the InChIKey of (1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is PLQCVQHZXUUJQX-WDSKDSINSA-N. The full InChI is InChI=1S/C9H10F3NO3/c10-9(11,12)8(16)13-6-4-2-1-3-5(6)7(14)15/h1-2,5-6H,3-4H2,(H,13,16)(H,14,15)/t5-,6-/m0/s1.
What are the key properties of (1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 237.18 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[(2,2,2-trifluoroacetyl)amino]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 57316927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).