2-[[formyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclohexene-1-carboxamide

C12H16F3N3O3 — CID 89193376

IUPAC2-[[formyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclohexene-1-carboxamide
SMILESNC(=O)C1=C(NC(=O)N(C=O)CCC(F)(F)F)CCCC1
InChIInChI=1S/C12H16F3N3O3/c13-12(14,15)5-6-18(7-19)11(21)17-9-4-2-1-3-8(9)10(16)20/h7H,1-6H2,(H2,16,20)(H,17,21)
InChIKeyDLGCRWNGFOGHGP-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.42
Rot. Bonds5

About 2-[[formyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclohexene-1-carboxamide

2-[[formyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclohexene-1-carboxamide (PubChem CID 89193376) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is 2-[[formyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclohexene-1-carboxamide.

Molecular Properties

Compound Name2-[[formyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclohexene-1-carboxamide
PubChem CID89193376
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Name2-[[formyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclohexene-1-carboxamide
SMILESNC(=O)C1=C(NC(=O)N(C=O)CCC(F)(F)F)CCCC1
InChIInChI=1S/C12H16F3N3O3/c13-12(14,15)5-6-18(7-19)11(21)17-9-4-2-1-3-8(9)10(16)20/h7H,1-6H2,(H2,16,20)(H,17,21)
InChIKeyDLGCRWNGFOGHGP-UHFFFAOYSA-N
XLogP1.42
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[formyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclohexene-1-carboxamide?
The IUPAC name of 2-[[formyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclohexene-1-carboxamide (CID 89193376) is 2-[[formyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclohexene-1-carboxamide.
What is the SMILES notation for 2-[[formyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclohexene-1-carboxamide?
The canonical SMILES for 2-[[formyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclohexene-1-carboxamide is NC(=O)C1=C(NC(=O)N(C=O)CCC(F)(F)F)CCCC1.
What is the InChIKey of 2-[[formyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclohexene-1-carboxamide?
The InChIKey is DLGCRWNGFOGHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c13-12(14,15)5-6-18(7-19)11(21)17-9-4-2-1-3-8(9)10(16)20/h7H,1-6H2,(H2,16,20)(H,17,21).
What are the key properties of 2-[[formyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclohexene-1-carboxamide?
2-[[formyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclohexene-1-carboxamide has a molecular weight of 307.27 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[formyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclohexene-1-carboxamide is sourced from PubChem (CID 89193376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).