2,2,3,3-tetrafluoropropyl (1S,6R)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate

C14H14F4N2O3S — CID 1253003

IUPAC2,2,3,3-tetrafluoropropyl (1S,6R)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
SMILESO=C(OCC(F)(F)C(F)F)[C@H]1CC=CC[C@H]1C(=O)Nc1nccs1
InChIInChI=1S/C14H14F4N2O3S/c15-12(16)14(17,18)7-23-11(22)9-4-2-1-3-8(9)10(21)20-13-19-5-6-24-13/h1-2,5-6,8-9,12H,3-4,7H2,(H,19,20,21)/t8-,9+/m1/s1
InChIKeyJEHHMJWQQGHDMM-BDAKNGLRSA-N
MW366.34 g/mol
LogP3.11
Rot. Bonds6

About 2,2,3,3-tetrafluoropropyl (1S,6R)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate

2,2,3,3-tetrafluoropropyl (1S,6R)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate (PubChem CID 1253003) has the molecular formula C14H14F4N2O3S and a molecular weight of 366.34 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl (1S,6R)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl (1S,6R)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
PubChem CID1253003
Molecular FormulaC14H14F4N2O3S
Molecular Weight366.34 g/mol
Exact Mass366.07
IUPAC Name2,2,3,3-tetrafluoropropyl (1S,6R)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
SMILESO=C(OCC(F)(F)C(F)F)[C@H]1CC=CC[C@H]1C(=O)Nc1nccs1
InChIInChI=1S/C14H14F4N2O3S/c15-12(16)14(17,18)7-23-11(22)9-4-2-1-3-8(9)10(21)20-13-19-5-6-24-13/h1-2,5-6,8-9,12H,3-4,7H2,(H,19,20,21)/t8-,9+/m1/s1
InChIKeyJEHHMJWQQGHDMM-BDAKNGLRSA-N
XLogP3.11
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 842623
1,3-thiazol-2-ylmethyl N-(1,3-thiazol-2-yl)carbamate
CID 143406687
1-(2,2,3,3-tetrafluoropropoxy)-3-(1,3-thiazol-2-yl)propan-2-one
CID 103473723
(1R,6R)-6-[[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1312895
6-[[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18898663
N-(1,3-thiazol-2-yl)azetidine-2-carboxamide
CID 130992868
(1R,6R)-6-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 28976910
cis-(1R,2S)-3-methylidene-1-N,2-N-bis(1,3-thiazol-2-yl)cyclopropane-1,2-dicarboxamide
CID 2313436
N-(1,3-thiazol-2-yl)-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 154748675
1-(4-aminopentanoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide;dihydrochloride
CID 120564792
ethyl 4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoate
CID 3119914
ethyl (E)-4-oxo-4-(1,3-thiazol-2-ylamino)but-2-enoate
CID 2106440

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl (1S,6R)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl (1S,6R)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate (CID 1253003) is 2,2,3,3-tetrafluoropropyl (1S,6R)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl (1S,6R)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl (1S,6R)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate is O=C(OCC(F)(F)C(F)F)[C@H]1CC=CC[C@H]1C(=O)Nc1nccs1.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl (1S,6R)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is JEHHMJWQQGHDMM-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H14F4N2O3S/c15-12(16)14(17,18)7-23-11(22)9-4-2-1-3-8(9)10(21)20-13-19-5-6-24-13/h1-2,5-6,8-9,12H,3-4,7H2,(H,19,20,21)/t8-,9+/m1/s1.
What are the key properties of 2,2,3,3-tetrafluoropropyl (1S,6R)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate?
2,2,3,3-tetrafluoropropyl (1S,6R)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 366.34 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl (1S,6R)-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 1253003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).