2-(aminomethyl)-3-methyl-N-(2,4,5-trifluorophenyl)butanamide

C12H15F3N2O — CID 62814873

IUPAC2-(aminomethyl)-3-methyl-N-(2,4,5-trifluorophenyl)butanamide
SMILESCC(C)C(CN)C(=O)Nc1cc(F)c(F)cc1F
InChIInChI=1S/C12H15F3N2O/c1-6(2)7(5-16)12(18)17-11-4-9(14)8(13)3-10(11)15/h3-4,6-7H,5,16H2,1-2H3,(H,17,18)
InChIKeyDLIJHGPOAWZALR-UHFFFAOYSA-N
MW260.26 g/mol
LogP2.27
Rot. Bonds4

About 2-(aminomethyl)-3-methyl-N-(2,4,5-trifluorophenyl)butanamide

2-(aminomethyl)-3-methyl-N-(2,4,5-trifluorophenyl)butanamide (PubChem CID 62814873) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is 2-(aminomethyl)-3-methyl-N-(2,4,5-trifluorophenyl)butanamide.

Molecular Properties

Compound Name2-(aminomethyl)-3-methyl-N-(2,4,5-trifluorophenyl)butanamide
PubChem CID62814873
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name2-(aminomethyl)-3-methyl-N-(2,4,5-trifluorophenyl)butanamide
SMILESCC(C)C(CN)C(=O)Nc1cc(F)c(F)cc1F
InChIInChI=1S/C12H15F3N2O/c1-6(2)7(5-16)12(18)17-11-4-9(14)8(13)3-10(11)15/h3-4,6-7H,5,16H2,1-2H3,(H,17,18)
InChIKeyDLIJHGPOAWZALR-UHFFFAOYSA-N
XLogP2.27
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 52.27
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

methyl 5-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2,4-difluorobenzoate
CID 65225371
3-amino-2-methyl-N-(2,4,5-trifluorophenyl)propanamide
CID 62815213
(2S)-2-amino-N-(2,4,5-trifluorophenyl)propanamide
CID 62816267
5-amino-2-methyl-N-(2,4,5-trifluorophenyl)pentanamide
CID 104685005
3-amino-2-methyl-3-sulfanylidene-N-(2,4,5-trifluorophenyl)propanamide
CID 62815576
3-[[2-(aminomethyl)-3-methylbutanoyl]amino]-4-chlorobenzamide
CID 65225825
2-(aminomethyl)-N-(4-chloro-2,5-dimethoxyphenyl)-3-methylbutanamide
CID 65225475
2-(aminomethyl)-3-methyl-N-(6-methyl-1,3-benzodioxol-5-yl)butanamide
CID 115187485
4-amino-3-methoxy-N-(2,4,5-trifluorophenyl)butanamide;hydrochloride
CID 120588070
(2R)-2-[(2,4,5-trifluorophenyl)carbamoylamino]propanoic acid
CID 78917560
2-(aminomethyl)-3-methyl-N-(2-methylsulfonylphenyl)butanamide
CID 65225020
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-N-methylbenzamide
CID 65225738

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-methyl-N-(2,4,5-trifluorophenyl)butanamide?
The IUPAC name of 2-(aminomethyl)-3-methyl-N-(2,4,5-trifluorophenyl)butanamide (CID 62814873) is 2-(aminomethyl)-3-methyl-N-(2,4,5-trifluorophenyl)butanamide.
What is the SMILES notation for 2-(aminomethyl)-3-methyl-N-(2,4,5-trifluorophenyl)butanamide?
The canonical SMILES for 2-(aminomethyl)-3-methyl-N-(2,4,5-trifluorophenyl)butanamide is CC(C)C(CN)C(=O)Nc1cc(F)c(F)cc1F.
What is the InChIKey of 2-(aminomethyl)-3-methyl-N-(2,4,5-trifluorophenyl)butanamide?
The InChIKey is DLIJHGPOAWZALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O/c1-6(2)7(5-16)12(18)17-11-4-9(14)8(13)3-10(11)15/h3-4,6-7H,5,16H2,1-2H3,(H,17,18).
What are the key properties of 2-(aminomethyl)-3-methyl-N-(2,4,5-trifluorophenyl)butanamide?
2-(aminomethyl)-3-methyl-N-(2,4,5-trifluorophenyl)butanamide has a molecular weight of 260.26 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-methyl-N-(2,4,5-trifluorophenyl)butanamide is sourced from PubChem (CID 62814873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).