N-[(4-methylphenyl)methyl]-3-[3-(trifluoromethyl)diaziridin-3-yl]propanamide

C13H16F3N3O — CID 118133029

IUPACN-[(4-methylphenyl)methyl]-3-[3-(trifluoromethyl)diaziridin-3-yl]propanamide
SMILESCc1ccc(CNC(=O)CCC2(C(F)(F)F)NN2)cc1
InChIInChI=1S/C13H16F3N3O/c1-9-2-4-10(5-3-9)8-17-11(20)6-7-12(18-19-12)13(14,15)16/h2-5,18-19H,6-8H2,1H3,(H,17,20)
InChIKeyJGERPVDGCQGGRH-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.76
Rot. Bonds5

About N-[(4-methylphenyl)methyl]-3-[3-(trifluoromethyl)diaziridin-3-yl]propanamide

N-[(4-methylphenyl)methyl]-3-[3-(trifluoromethyl)diaziridin-3-yl]propanamide (PubChem CID 118133029) has the molecular formula C13H16F3N3O and a molecular weight of 287.28 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-3-[3-(trifluoromethyl)diaziridin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-3-[3-(trifluoromethyl)diaziridin-3-yl]propanamide
PubChem CID118133029
Molecular FormulaC13H16F3N3O
Molecular Weight287.28 g/mol
Exact Mass287.12
IUPAC NameN-[(4-methylphenyl)methyl]-3-[3-(trifluoromethyl)diaziridin-3-yl]propanamide
SMILESCc1ccc(CNC(=O)CCC2(C(F)(F)F)NN2)cc1
InChIInChI=1S/C13H16F3N3O/c1-9-2-4-10(5-3-9)8-17-11(20)6-7-12(18-19-12)13(14,15)16/h2-5,18-19H,6-8H2,1H3,(H,17,20)
InChIKeyJGERPVDGCQGGRH-UHFFFAOYSA-N
XLogP1.76
TPSA72.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methylphenyl)methyl]butanamide
CID 835678
1-[(4-methylphenyl)methylamino]-3-[3-(trifluoromethyl)diaziridin-3-yl]propan-1-ol
CID 137401043
3-(2,5-dioxo-4-phenylimidazolidin-4-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 110677220
2-(4-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052812
4-(4-methylphenyl)-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 25402695
3-(4-tert-butylanilino)-N-[(4-methylphenyl)methyl]propanamide
CID 109019825
N-[(4-methylphenyl)methyl]heptanamide
CID 4159981
N-[(4-methylphenyl)methyl]hexadecanamide
CID 11111158
3-anilino-N-[(4-methylphenyl)methyl]propanamide
CID 109019803
N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 26796353
4-amino-N-[(4-methylphenyl)methyl]pentanamide;hydrochloride
CID 120558836
N-[(4-methylphenyl)methyl]-3-(propan-2-ylamino)propanamide
CID 60853234

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-3-[3-(trifluoromethyl)diaziridin-3-yl]propanamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-3-[3-(trifluoromethyl)diaziridin-3-yl]propanamide (CID 118133029) is N-[(4-methylphenyl)methyl]-3-[3-(trifluoromethyl)diaziridin-3-yl]propanamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-3-[3-(trifluoromethyl)diaziridin-3-yl]propanamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-3-[3-(trifluoromethyl)diaziridin-3-yl]propanamide is Cc1ccc(CNC(=O)CCC2(C(F)(F)F)NN2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-3-[3-(trifluoromethyl)diaziridin-3-yl]propanamide?
The InChIKey is JGERPVDGCQGGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O/c1-9-2-4-10(5-3-9)8-17-11(20)6-7-12(18-19-12)13(14,15)16/h2-5,18-19H,6-8H2,1H3,(H,17,20).
What are the key properties of N-[(4-methylphenyl)methyl]-3-[3-(trifluoromethyl)diaziridin-3-yl]propanamide?
N-[(4-methylphenyl)methyl]-3-[3-(trifluoromethyl)diaziridin-3-yl]propanamide has a molecular weight of 287.28 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-3-[3-(trifluoromethyl)diaziridin-3-yl]propanamide is sourced from PubChem (CID 118133029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).