(1S,6R)-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C12H16F3NO4 — CID 104962446

IUPAC(1S,6R)-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C12H16F3NO4/c13-12(14,15)7-20-6-5-16-10(17)8-3-1-2-4-9(8)11(18)19/h1-2,8-9H,3-7H2,(H,16,17)(H,18,19)/t8-,9+/m1/s1
InChIKeySVYTWEYRGGJAGQ-BDAKNGLRSA-N
MW295.26 g/mol
LogP1.35
Rot. Bonds6

About (1S,6R)-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962446) has the molecular formula C12H16F3NO4 and a molecular weight of 295.26 g/mol. Its IUPAC name is (1S,6R)-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104962446
Molecular FormulaC12H16F3NO4
Molecular Weight295.26 g/mol
Exact Mass295.10
IUPAC Name(1S,6R)-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C12H16F3NO4/c13-12(14,15)7-20-6-5-16-10(17)8-3-1-2-4-9(8)11(18)19/h1-2,8-9H,3-7H2,(H,16,17)(H,18,19)/t8-,9+/m1/s1
InChIKeySVYTWEYRGGJAGQ-BDAKNGLRSA-N
XLogP1.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3-Tetrafluoropropyl 6-[(tetrahydrofuran-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4235958
2,2,3,3-Tetrafluoropropyl 6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 4554215
2,2,3,3-tetrafluoropropyl (1R,6S)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 695042
2,2,3,3-tetrafluoropropyl (1R,6R)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 695045
2,2,3,3-tetrafluoropropyl (1S,6S)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 695046
2,2,3,3-tetrafluoropropyl (1S,6R)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 695051
2,2,3,3-tetrafluoropropyl (1S,6S)-6-[[(2R)-oxolan-2-yl]methylcarbamoyl]cyclohex-3-ene-1-carboxylate
CID 1521698
2,2,3,3-tetrafluoropropyl (1R,6R)-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]cyclohex-3-ene-1-carboxylate
CID 6559155
2,2,3,3-tetrafluoropropyl (1R,6S)-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]cyclohex-3-ene-1-carboxylate
CID 7250619
2,2,3,3-tetrafluoropropyl (1S,6R)-6-[[(2R)-oxolan-2-yl]methylcarbamoyl]cyclohex-3-ene-1-carboxylate
CID 11892311
2,2,3,3-tetrafluoropropyl (1S,6R)-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]cyclohex-3-ene-1-carboxylate
CID 11892312
2,2,3,3-tetrafluoropropyl (1S,6S)-6-[[(2S)-oxolan-2-yl]methylcarbamoyl]cyclohex-3-ene-1-carboxylate
CID 11892313

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 104962446) is (1S,6R)-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)NCCOCC(F)(F)F.
What is the InChIKey of (1S,6R)-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is SVYTWEYRGGJAGQ-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H16F3NO4/c13-12(14,15)7-20-6-5-16-10(17)8-3-1-2-4-9(8)11(18)19/h1-2,8-9H,3-7H2,(H,16,17)(H,18,19)/t8-,9+/m1/s1.
What are the key properties of (1S,6R)-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 295.26 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).