N-(3-aminopropyl)-3-(trifluoromethyl)-1,2-oxazole-4-carboxamide

C8H10F3N3O2 — CID 110833094

IUPACN-(3-aminopropyl)-3-(trifluoromethyl)-1,2-oxazole-4-carboxamide
SMILESNCCCNC(=O)c1conc1C(F)(F)F
InChIInChI=1S/C8H10F3N3O2/c9-8(10,11)6-5(4-16-14-6)7(15)13-3-1-2-12/h4H,1-3,12H2,(H,13,15)
InChIKeyDDQGJQCCQMNFAP-UHFFFAOYSA-N
MW237.18 g/mol
LogP0.77
Rot. Bonds4

About N-(3-aminopropyl)-3-(trifluoromethyl)-1,2-oxazole-4-carboxamide

N-(3-aminopropyl)-3-(trifluoromethyl)-1,2-oxazole-4-carboxamide (PubChem CID 110833094) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-(trifluoromethyl)-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-3-(trifluoromethyl)-1,2-oxazole-4-carboxamide
PubChem CID110833094
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC NameN-(3-aminopropyl)-3-(trifluoromethyl)-1,2-oxazole-4-carboxamide
SMILESNCCCNC(=O)c1conc1C(F)(F)F
InChIInChI=1S/C8H10F3N3O2/c9-8(10,11)6-5(4-16-14-6)7(15)13-3-1-2-12/h4H,1-3,12H2,(H,13,15)
InChIKeyDDQGJQCCQMNFAP-UHFFFAOYSA-N
XLogP0.77
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3-(trifluoromethyl)-1,2-oxazole-4-carboxamide?
The IUPAC name of N-(3-aminopropyl)-3-(trifluoromethyl)-1,2-oxazole-4-carboxamide (CID 110833094) is N-(3-aminopropyl)-3-(trifluoromethyl)-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-3-(trifluoromethyl)-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-3-(trifluoromethyl)-1,2-oxazole-4-carboxamide is NCCCNC(=O)c1conc1C(F)(F)F.
What is the InChIKey of N-(3-aminopropyl)-3-(trifluoromethyl)-1,2-oxazole-4-carboxamide?
The InChIKey is DDQGJQCCQMNFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c9-8(10,11)6-5(4-16-14-6)7(15)13-3-1-2-12/h4H,1-3,12H2,(H,13,15).
What are the key properties of N-(3-aminopropyl)-3-(trifluoromethyl)-1,2-oxazole-4-carboxamide?
N-(3-aminopropyl)-3-(trifluoromethyl)-1,2-oxazole-4-carboxamide has a molecular weight of 237.18 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-3-(trifluoromethyl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 110833094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).