trans-(1S,3S)-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid

C12H18F3NO4 — CID 129376685

IUPACtrans-(1S,3S)-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCC[C@H](C(=O)NCCOCC(F)(F)F)C1
InChIInChI=1S/C12H18F3NO4/c13-12(14,15)7-20-5-4-16-10(17)8-2-1-3-9(6-8)11(18)19/h8-9H,1-7H2,(H,16,17)(H,18,19)/t8-,9-/m0/s1
InChIKeyXSUSLXVUQKQMAF-IUCAKERBSA-N
MW297.27 g/mol
LogP1.57
Rot. Bonds6

About trans-(1S,3S)-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 129376685) has the molecular formula C12H18F3NO4 and a molecular weight of 297.27 g/mol. Its IUPAC name is trans-(1S,3S)-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID129376685
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Nametrans-(1S,3S)-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCC[C@H](C(=O)NCCOCC(F)(F)F)C1
InChIInChI=1S/C12H18F3NO4/c13-12(14,15)7-20-5-4-16-10(17)8-2-1-3-9(6-8)11(18)19/h8-9H,1-7H2,(H,16,17)(H,18,19)/t8-,9-/m0/s1
InChIKeyXSUSLXVUQKQMAF-IUCAKERBSA-N
XLogP1.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid (CID 129376685) is trans-(1S,3S)-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCC[C@H](C(=O)NCCOCC(F)(F)F)C1.
What is the InChIKey of trans-(1S,3S)-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is XSUSLXVUQKQMAF-IUCAKERBSA-N. The full InChI is InChI=1S/C12H18F3NO4/c13-12(14,15)7-20-5-4-16-10(17)8-2-1-3-9(6-8)11(18)19/h8-9H,1-7H2,(H,16,17)(H,18,19)/t8-,9-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 297.27 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 129376685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).