1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone

C13H13F3N2O4S — CID 1321581

IUPAC1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone
SMILESO=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCOCC1
InChIInChI=1S/C13H13F3N2O4S/c14-13(15,16)9-1-2-11(10(7-9)18(20)21)23-8-12(19)17-3-5-22-6-4-17/h1-2,7H,3-6,8H2
InChIKeyBBQPVCOPUSTFPN-UHFFFAOYSA-N
MW350.32 g/mol
LogP2.56
Rot. Bonds4

About 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone

1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone (PubChem CID 1321581) has the molecular formula C13H13F3N2O4S and a molecular weight of 350.32 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone.

Molecular Properties

Compound Name1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone
PubChem CID1321581
Molecular FormulaC13H13F3N2O4S
Molecular Weight350.32 g/mol
Exact Mass350.05
IUPAC Name1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone
SMILESO=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCOCC1
InChIInChI=1S/C13H13F3N2O4S/c14-13(15,16)9-1-2-11(10(7-9)18(20)21)23-8-12(19)17-3-5-22-6-4-17/h1-2,7H,3-6,8H2
InChIKeyBBQPVCOPUSTFPN-UHFFFAOYSA-N
XLogP2.56
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone?
The IUPAC name of 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone (CID 1321581) is 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone.
What is the SMILES notation for 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone?
The canonical SMILES for 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone is O=C(CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone?
The InChIKey is BBQPVCOPUSTFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O4S/c14-13(15,16)9-1-2-11(10(7-9)18(20)21)23-8-12(19)17-3-5-22-6-4-17/h1-2,7H,3-6,8H2.
What are the key properties of 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone?
1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone has a molecular weight of 350.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylethanone is sourced from PubChem (CID 1321581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).