N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]pent-4-enamide

C13H15F3N2O — CID 120604945

IUPACN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]pent-4-enamide
SMILESC=CCCC(=O)Nc1cc(CN)cc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O/c1-2-3-4-12(19)18-11-6-9(8-17)5-10(7-11)13(14,15)16/h2,5-7H,1,3-4,8,17H2,(H,18,19)
InChIKeyYVLJQPQSLCJLLM-UHFFFAOYSA-N
MW272.27 g/mol
LogP3.07
Rot. Bonds5

About N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]pent-4-enamide

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]pent-4-enamide (PubChem CID 120604945) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]pent-4-enamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]pent-4-enamide
PubChem CID120604945
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]pent-4-enamide
SMILESC=CCCC(=O)Nc1cc(CN)cc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O/c1-2-3-4-12(19)18-11-6-9(8-17)5-10(7-11)13(14,15)16/h2,5-7H,1,3-4,8,17H2,(H,18,19)
InChIKeyYVLJQPQSLCJLLM-UHFFFAOYSA-N
XLogP3.07
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-N',N'-diethylbutanediamide
CID 120604853
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 120605696
N-[3-(aminomethyl)phenyl]pent-4-enamide
CID 63254423
N-(2-acetamidoethyl)-N'-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]butanediamide;hydrochloride
CID 120605296
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(4-ethylpiperazin-1-yl)propanamide
CID 120605625
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(2-fluorophenoxy)butanamide
CID 120605051
2-[acetyl(methyl)amino]-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]acetamide
CID 120605357
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-nitroanilino)butanamide
CID 120605377
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(5-chlorothiophen-2-yl)propanamide;hydrochloride
CID 120604898
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(triazol-1-yl)propanamide;hydrochloride
CID 120604640
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 120605235
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenoxy)propanamide;hydrochloride
CID 120604652

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]pent-4-enamide?
The IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]pent-4-enamide (CID 120604945) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]pent-4-enamide.
What is the SMILES notation for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]pent-4-enamide?
The canonical SMILES for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]pent-4-enamide is C=CCCC(=O)Nc1cc(CN)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]pent-4-enamide?
The InChIKey is YVLJQPQSLCJLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-2-3-4-12(19)18-11-6-9(8-17)5-10(7-11)13(14,15)16/h2,5-7H,1,3-4,8,17H2,(H,18,19).
What are the key properties of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]pent-4-enamide?
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]pent-4-enamide has a molecular weight of 272.27 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]pent-4-enamide is sourced from PubChem (CID 120604945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).