1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone

C16H12F3N3O3S — CID 3307873

IUPAC1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nc2c(c(C(F)(F)F)n1)CCC2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12F3N3O3S/c17-16(18,19)14-11-5-2-6-12(11)20-15(21-14)26-8-13(23)9-3-1-4-10(7-9)22(24)25/h1,3-4,7H,2,5-6,8H2
InChIKeyBLDXCFZFALRPKG-UHFFFAOYSA-N
MW383.35 g/mol
LogP3.87
Rot. Bonds5

About 1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone

1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone (PubChem CID 3307873) has the molecular formula C16H12F3N3O3S and a molecular weight of 383.35 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone
PubChem CID3307873
Molecular FormulaC16H12F3N3O3S
Molecular Weight383.35 g/mol
Exact Mass383.06
IUPAC Name1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nc2c(c(C(F)(F)F)n1)CCC2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12F3N3O3S/c17-16(18,19)14-11-5-2-6-12(11)20-15(21-14)26-8-13(23)9-3-1-4-10(7-9)22(24)25/h1,3-4,7H,2,5-6,8H2
InChIKeyBLDXCFZFALRPKG-UHFFFAOYSA-N
XLogP3.87
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.35
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-Difluoro-phenyl)-2-(4,6-dimethyl-pyrimidin-2-ylsulfanyl)-ethanone
CID 694586
2-[(4-Methyl-2-pyrimidinyl)thio]-1-(3-nitrophenyl)ethanone
CID 967267
2-{[4-Methyl-6-(trifluoromethyl)-2-pyrimidinyl]thio}-1-(3-nitrophenyl)ethanone
CID 1266660
2-{[4-(4-Methylphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}-1-(3-nitrophenyl)ethanone
CID 2228117
2-(4,6-Dimethylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 592661
1-(3-Nitrophenyl)-2-{[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]thio}ethanone
CID 1261022
2-[(4-Methyl-6-phenyl-2-pyrimidinyl)thio]-1-(3-nitrophenyl)ethanone
CID 2237362
2-{[4-Methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-1-phenylethan-1-one
CID 935313
1-Phenyl-2-{[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}ethan-1-one
CID 1260994
2-{[4-(4-Chlorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}-1-(3-nitrophenyl)ethanone
CID 2301940
(Z)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,4,4-trifluoro-1-phenylbut-2-en-1-one
CID 139647995
1-[4-(7,7-Difluoro-2-methylsulfanyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)phenyl]-2-methylsulfonylethanone
CID 165396758

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone (CID 3307873) is 1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone is O=C(CSc1nc2c(c(C(F)(F)F)n1)CCC2)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone?
The InChIKey is BLDXCFZFALRPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3S/c17-16(18,19)14-11-5-2-6-12(11)20-15(21-14)26-8-13(23)9-3-1-4-10(7-9)22(24)25/h1,3-4,7H,2,5-6,8H2.
What are the key properties of 1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone?
1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone has a molecular weight of 383.35 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-2-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 3307873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).