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

C15H10F3N3O3S — CID 3582519

IUPAC3-nitro-4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]benzaldehyde
SMILESO=Cc1ccc(Sc2nc3c(c(C(F)(F)F)n2)CCC3)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10F3N3O3S/c16-15(17,18)13-9-2-1-3-10(9)19-14(20-13)25-12-5-4-8(7-22)6-11(12)21(23)24/h4-7H,1-3H2
InChIKeyIFNYLFMSDFSJTM-UHFFFAOYSA-N
MW369.32 g/mol
LogP3.86
Rot. Bonds4

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

3-nitro-4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]benzaldehyde (PubChem CID 3582519) has the molecular formula C15H10F3N3O3S and a molecular weight of 369.32 g/mol. Its IUPAC name is 3-nitro-4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]benzaldehyde.

Molecular Properties

Compound Name3-nitro-4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]benzaldehyde
PubChem CID3582519
Molecular FormulaC15H10F3N3O3S
Molecular Weight369.32 g/mol
Exact Mass369.04
IUPAC Name3-nitro-4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]benzaldehyde
SMILESO=Cc1ccc(Sc2nc3c(c(C(F)(F)F)n2)CCC3)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10F3N3O3S/c16-15(17,18)13-9-2-1-3-10(9)19-14(20-13)25-12-5-4-8(7-22)6-11(12)21(23)24/h4-7H,1-3H2
InChIKeyIFNYLFMSDFSJTM-UHFFFAOYSA-N
XLogP3.86
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]benzaldehyde?
The IUPAC name of 3-nitro-4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]benzaldehyde (CID 3582519) is 3-nitro-4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]benzaldehyde.
What is the SMILES notation for 3-nitro-4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]benzaldehyde?
The canonical SMILES for 3-nitro-4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]benzaldehyde is O=Cc1ccc(Sc2nc3c(c(C(F)(F)F)n2)CCC3)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]benzaldehyde?
The InChIKey is IFNYLFMSDFSJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O3S/c16-15(17,18)13-9-2-1-3-10(9)19-14(20-13)25-12-5-4-8(7-22)6-11(12)21(23)24/h4-7H,1-3H2.
What are the key properties of 3-nitro-4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]benzaldehyde?
3-nitro-4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]benzaldehyde has a molecular weight of 369.32 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]benzaldehyde is sourced from PubChem (CID 3582519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).