2-(aminomethyl)-2-ethyl-N-(2,4,5-trifluorophenyl)butanamide

C13H17F3N2O — CID 62815380

IUPAC2-(aminomethyl)-2-ethyl-N-(2,4,5-trifluorophenyl)butanamide
SMILESCCC(CC)(CN)C(=O)Nc1cc(F)c(F)cc1F
InChIInChI=1S/C13H17F3N2O/c1-3-13(4-2,7-17)12(19)18-11-6-9(15)8(14)5-10(11)16/h5-6H,3-4,7,17H2,1-2H3,(H,18,19)
InChIKeyDHIRWPPPCJLCIE-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.81
Rot. Bonds5

About 2-(aminomethyl)-2-ethyl-N-(2,4,5-trifluorophenyl)butanamide

2-(aminomethyl)-2-ethyl-N-(2,4,5-trifluorophenyl)butanamide (PubChem CID 62815380) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 2-(aminomethyl)-2-ethyl-N-(2,4,5-trifluorophenyl)butanamide.

Molecular Properties

Compound Name2-(aminomethyl)-2-ethyl-N-(2,4,5-trifluorophenyl)butanamide
PubChem CID62815380
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name2-(aminomethyl)-2-ethyl-N-(2,4,5-trifluorophenyl)butanamide
SMILESCCC(CC)(CN)C(=O)Nc1cc(F)c(F)cc1F
InChIInChI=1S/C13H17F3N2O/c1-3-13(4-2,7-17)12(19)18-11-6-9(15)8(14)5-10(11)16/h5-6H,3-4,7,17H2,1-2H3,(H,18,19)
InChIKeyDHIRWPPPCJLCIE-UHFFFAOYSA-N
XLogP2.81
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-2-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]butanamide
CID 63036682
3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzamide
CID 115431791
2-carbamothioyl-2-methyl-N-(2,4,5-trifluorophenyl)butanamide
CID 114292239
2-hydroxy-2-methyl-N-(2,4,5-trifluorophenyl)propanamide
CID 104936943
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzoic acid
CID 115432269
2-(aminomethyl)-2-ethyl-N-(4-hydroxy-2-methylphenyl)butanamide
CID 115432577
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-chlorobenzoic acid
CID 115432260
2-amino-N-(4-bromo-2,5-difluorophenyl)-2-ethylbutanamide
CID 107611725
N-(2,4,5-trifluorophenyl)propanamide
CID 63372836
2-(aminomethyl)-N-(2-bromo-5-methylphenyl)-2-ethylbutanamide
CID 82757220
2-[2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]phenyl]acetic acid
CID 115432487
2-(aminomethyl)-N-[2-(2-amino-2-oxoethyl)phenyl]-2-ethylbutanamide
CID 115431675

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-ethyl-N-(2,4,5-trifluorophenyl)butanamide?
The IUPAC name of 2-(aminomethyl)-2-ethyl-N-(2,4,5-trifluorophenyl)butanamide (CID 62815380) is 2-(aminomethyl)-2-ethyl-N-(2,4,5-trifluorophenyl)butanamide.
What is the SMILES notation for 2-(aminomethyl)-2-ethyl-N-(2,4,5-trifluorophenyl)butanamide?
The canonical SMILES for 2-(aminomethyl)-2-ethyl-N-(2,4,5-trifluorophenyl)butanamide is CCC(CC)(CN)C(=O)Nc1cc(F)c(F)cc1F.
What is the InChIKey of 2-(aminomethyl)-2-ethyl-N-(2,4,5-trifluorophenyl)butanamide?
The InChIKey is DHIRWPPPCJLCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-3-13(4-2,7-17)12(19)18-11-6-9(15)8(14)5-10(11)16/h5-6H,3-4,7,17H2,1-2H3,(H,18,19).
What are the key properties of 2-(aminomethyl)-2-ethyl-N-(2,4,5-trifluorophenyl)butanamide?
2-(aminomethyl)-2-ethyl-N-(2,4,5-trifluorophenyl)butanamide has a molecular weight of 274.29 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-ethyl-N-(2,4,5-trifluorophenyl)butanamide is sourced from PubChem (CID 62815380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).