N,1-dihexyl-3-(trifluoromethyl)aziridine-2-carboxamide

C16H29F3N2O — CID 15316137

IUPACN,1-dihexyl-3-(trifluoromethyl)aziridine-2-carboxamide
SMILESCCCCCCNC(=O)C1C(C(F)(F)F)N1CCCCCC
InChIInChI=1S/C16H29F3N2O/c1-3-5-7-9-11-20-15(22)13-14(16(17,18)19)21(13)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3,(H,20,22)
InChIKeyPCZYYEMELXQAKH-UHFFFAOYSA-N
MW322.42 g/mol
LogP3.88
Rot. Bonds11

About N,1-dihexyl-3-(trifluoromethyl)aziridine-2-carboxamide

N,1-dihexyl-3-(trifluoromethyl)aziridine-2-carboxamide (PubChem CID 15316137) has the molecular formula C16H29F3N2O and a molecular weight of 322.42 g/mol. Its IUPAC name is N,1-dihexyl-3-(trifluoromethyl)aziridine-2-carboxamide.

Molecular Properties

Compound NameN,1-dihexyl-3-(trifluoromethyl)aziridine-2-carboxamide
PubChem CID15316137
Molecular FormulaC16H29F3N2O
Molecular Weight322.42 g/mol
Exact Mass322.22
IUPAC NameN,1-dihexyl-3-(trifluoromethyl)aziridine-2-carboxamide
SMILESCCCCCCNC(=O)C1C(C(F)(F)F)N1CCCCCC
InChIInChI=1S/C16H29F3N2O/c1-3-5-7-9-11-20-15(22)13-14(16(17,18)19)21(13)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3,(H,20,22)
InChIKeyPCZYYEMELXQAKH-UHFFFAOYSA-N
XLogP3.88
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,1-dihexyl-3-(trifluoromethyl)aziridine-2-carboxamide?
The IUPAC name of N,1-dihexyl-3-(trifluoromethyl)aziridine-2-carboxamide (CID 15316137) is N,1-dihexyl-3-(trifluoromethyl)aziridine-2-carboxamide.
What is the SMILES notation for N,1-dihexyl-3-(trifluoromethyl)aziridine-2-carboxamide?
The canonical SMILES for N,1-dihexyl-3-(trifluoromethyl)aziridine-2-carboxamide is CCCCCCNC(=O)C1C(C(F)(F)F)N1CCCCCC.
What is the InChIKey of N,1-dihexyl-3-(trifluoromethyl)aziridine-2-carboxamide?
The InChIKey is PCZYYEMELXQAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N2O/c1-3-5-7-9-11-20-15(22)13-14(16(17,18)19)21(13)12-10-8-6-4-2/h13-14H,3-12H2,1-2H3,(H,20,22).
What are the key properties of N,1-dihexyl-3-(trifluoromethyl)aziridine-2-carboxamide?
N,1-dihexyl-3-(trifluoromethyl)aziridine-2-carboxamide has a molecular weight of 322.42 g/mol, XLogP of 3.88, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dihexyl-3-(trifluoromethyl)aziridine-2-carboxamide is sourced from PubChem (CID 15316137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).