1-chloro-4-(trifluoromethyl)benzene;1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one

C19H15ClF6N2OS — CID 145232901

IUPAC1-chloro-4-(trifluoromethyl)benzene;1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one
SMILESFC(F)(F)c1ccc(Cl)cc1.O=C1SC(c2ccnc(C(F)(F)F)c2)C2CCCN12
InChIInChI=1S/C12H11F3N2OS.C7H4ClF3/c13-12(14,15)9-6-7(3-4-16-9)10-8-2-1-5-17(8)11(18)19-10;8-6-3-1-5(2-4-6)7(9,10)11/h3-4,6,8,10H,1-2,5H2;1-4H
InChIKeyPUFNPJKFOIQIOE-UHFFFAOYSA-N
MW468.85 g/mol
LogP6.83
Rot. Bonds1

About 1-chloro-4-(trifluoromethyl)benzene;1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one

1-chloro-4-(trifluoromethyl)benzene;1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one (PubChem CID 145232901) has the molecular formula C19H15ClF6N2OS and a molecular weight of 468.85 g/mol. Its IUPAC name is 1-chloro-4-(trifluoromethyl)benzene;1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one.

Molecular Properties

Compound Name1-chloro-4-(trifluoromethyl)benzene;1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one
PubChem CID145232901
Molecular FormulaC19H15ClF6N2OS
Molecular Weight468.85 g/mol
Exact Mass468.05
IUPAC Name1-chloro-4-(trifluoromethyl)benzene;1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one
SMILESFC(F)(F)c1ccc(Cl)cc1.O=C1SC(c2ccnc(C(F)(F)F)c2)C2CCCN12
InChIInChI=1S/C12H11F3N2OS.C7H4ClF3/c13-12(14,15)9-6-7(3-4-16-9)10-8-2-1-5-17(8)11(18)19-10;8-6-3-1-5(2-4-6)7(9,10)11/h3-4,6,8,10H,1-2,5H2;1-4H
InChIKeyPUFNPJKFOIQIOE-UHFFFAOYSA-N
XLogP6.83
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.85
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopropyl-2-(trifluoromethyl)pyridine
CID 143990430
(2R)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid
CID 122051698
(1R,5S,7aS)-5-[2-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one
CID 157160653
(2S)-1-(4-chlorophenyl)-N-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide
CID 46843940
1-(4-chlorophenyl)-N-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]pyrrolidine-2-carboxamide
CID 75218781
1-[(2S)-1-(4-chlorophenyl)pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 158966557
2-[2-(chloromethyl)pyrrolidin-1-yl]-4-(trifluoromethyl)pyridine
CID 66329106
3-(4-chlorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 167080813
chloromethane;1-chloro-4-(trifluoromethyl)benzene
CID 162019017
(2S)-1-(4-chlorophenyl)-N-[4-(trifluoromethyl)-1,3-oxazol-2-yl]pyrrolidine-2-carboxamide
CID 46843504
5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 45498638
8-[4-[2-(trifluoromethyl)-4-pyridinyl]cyclohexyl]-2-thia-8-azaspiro[3.5]nonane
CID 168907245

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(trifluoromethyl)benzene;1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one?
The IUPAC name of 1-chloro-4-(trifluoromethyl)benzene;1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one (CID 145232901) is 1-chloro-4-(trifluoromethyl)benzene;1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one.
What is the SMILES notation for 1-chloro-4-(trifluoromethyl)benzene;1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one?
The canonical SMILES for 1-chloro-4-(trifluoromethyl)benzene;1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one is FC(F)(F)c1ccc(Cl)cc1.O=C1SC(c2ccnc(C(F)(F)F)c2)C2CCCN12.
What is the InChIKey of 1-chloro-4-(trifluoromethyl)benzene;1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one?
The InChIKey is PUFNPJKFOIQIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2OS.C7H4ClF3/c13-12(14,15)9-6-7(3-4-16-9)10-8-2-1-5-17(8)11(18)19-10;8-6-3-1-5(2-4-6)7(9,10)11/h3-4,6,8,10H,1-2,5H2;1-4H.
What are the key properties of 1-chloro-4-(trifluoromethyl)benzene;1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one?
1-chloro-4-(trifluoromethyl)benzene;1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one has a molecular weight of 468.85 g/mol, XLogP of 6.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(trifluoromethyl)benzene;1-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]thiazol-3-one is sourced from PubChem (CID 145232901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).