N-[2-(methylaminomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide

C13H17F3N2O2 — CID 103805508

IUPACN-[2-(methylaminomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCNCc1ccccc1NC(=O)CCOCC(F)(F)F
InChIInChI=1S/C13H17F3N2O2/c1-17-8-10-4-2-3-5-11(10)18-12(19)6-7-20-9-13(14,15)16/h2-5,17H,6-9H2,1H3,(H,18,19)
InChIKeyBDGJBMLFDILCDQ-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.31
Rot. Bonds7

About N-[2-(methylaminomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide

N-[2-(methylaminomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide (PubChem CID 103805508) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is N-[2-(methylaminomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide.

Molecular Properties

Compound NameN-[2-(methylaminomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide
PubChem CID103805508
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC NameN-[2-(methylaminomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide
SMILESCNCc1ccccc1NC(=O)CCOCC(F)(F)F
InChIInChI=1S/C13H17F3N2O2/c1-17-8-10-4-2-3-5-11(10)18-12(19)6-7-20-9-13(14,15)16/h2-5,17H,6-9H2,1H3,(H,18,19)
InChIKeyBDGJBMLFDILCDQ-UHFFFAOYSA-N
XLogP2.31
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-trifluoro-N-[2-(methylaminomethyl)phenyl]butanamide;hydrochloride
CID 119437962
N-(3-hydroxy-2-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208640
N-(3-bromo-2-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 113230236
N-[2-(benzenesulfonamido)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 49202160
5-[2-(methylaminomethyl)anilino]-5-oxopentanoic acid
CID 61404005
N-[2-(methylaminomethyl)phenyl]-2-phenylacetamide
CID 43601028
3-[2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]phenyl]propanoic acid
CID 107272426
3-cyclopentyl-N-[2-(methylaminomethyl)phenyl]propanamide;hydrochloride
CID 119259979
N-[2-(methylaminomethyl)phenyl]-2-methylsulfanylacetamide
CID 43600953
2-[2-[2-(methylaminomethyl)anilino]-2-oxoethyl]sulfanylacetic acid
CID 104569724
N-(2-amino-4,5-dimethylphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103205646
N-(4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 134005070

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylaminomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The IUPAC name of N-[2-(methylaminomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide (CID 103805508) is N-[2-(methylaminomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide.
What is the SMILES notation for N-[2-(methylaminomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The canonical SMILES for N-[2-(methylaminomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide is CNCc1ccccc1NC(=O)CCOCC(F)(F)F.
What is the InChIKey of N-[2-(methylaminomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide?
The InChIKey is BDGJBMLFDILCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-17-8-10-4-2-3-5-11(10)18-12(19)6-7-20-9-13(14,15)16/h2-5,17H,6-9H2,1H3,(H,18,19).
What are the key properties of N-[2-(methylaminomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide?
N-[2-(methylaminomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide has a molecular weight of 290.29 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylaminomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide is sourced from PubChem (CID 103805508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).