3-amino-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide

C14H18F3N3O2 — CID 119732275

IUPAC3-amino-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide
SMILESCC(N)CC(=O)Nc1cccc(CN(C)C(=O)C(F)(F)F)c1
InChIInChI=1S/C14H18F3N3O2/c1-9(18)6-12(21)19-11-5-3-4-10(7-11)8-20(2)13(22)14(15,16)17/h3-5,7,9H,6,8,18H2,1-2H3,(H,19,21)
InChIKeyMQZBEHVAXYDFGO-UHFFFAOYSA-N
MW317.31 g/mol
LogP1.88
Rot. Bonds5

About 3-amino-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide

3-amino-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide (PubChem CID 119732275) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 3-amino-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide.

Molecular Properties

Compound Name3-amino-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide
PubChem CID119732275
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name3-amino-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide
SMILESCC(N)CC(=O)Nc1cccc(CN(C)C(=O)C(F)(F)F)c1
InChIInChI=1S/C14H18F3N3O2/c1-9(18)6-12(21)19-11-5-3-4-10(7-11)8-20(2)13(22)14(15,16)17/h3-5,7,9H,6,8,18H2,1-2H3,(H,19,21)
InChIKeyMQZBEHVAXYDFGO-UHFFFAOYSA-N
XLogP1.88
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-aminobutanamide
CID 54924609
N-[[3-[(2-aminoacetyl)amino]phenyl]methyl]-2,2,2-trifluoro-N-methylacetamide
CID 119294226
3-amino-N-[3-[(dimethylamino)methyl]phenyl]butanamide;dihydrochloride
CID 119853186
2,2,2-trifluoro-N-methyl-N-[[3-[[2-(methylamino)acetyl]amino]phenyl]methyl]acetamide
CID 119732257
(2S)-2-amino-3,3-dimethyl-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide
CID 119732261
1-amino-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]cyclopropane-1-carboxamide
CID 119732241
2-[3-(3-aminobutanoylamino)phenyl]acetic acid
CID 65349953
2,2,2-trifluoro-N-[[3-[[2-(2-methoxyethylamino)acetyl]amino]phenyl]methyl]-N-methylacetamide;hydrochloride
CID 119732278
3-amino-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pyrazine-2-carboxamide
CID 38587212
3-amino-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]cyclopentane-1-carboxamide
CID 119732249
3-amino-N-(3-hydroxyphenyl)butanamide
CID 61165718
N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119294213

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide?
The IUPAC name of 3-amino-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide (CID 119732275) is 3-amino-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide.
What is the SMILES notation for 3-amino-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide?
The canonical SMILES for 3-amino-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide is CC(N)CC(=O)Nc1cccc(CN(C)C(=O)C(F)(F)F)c1.
What is the InChIKey of 3-amino-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide?
The InChIKey is MQZBEHVAXYDFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-9(18)6-12(21)19-11-5-3-4-10(7-11)8-20(2)13(22)14(15,16)17/h3-5,7,9H,6,8,18H2,1-2H3,(H,19,21).
What are the key properties of 3-amino-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide?
3-amino-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide has a molecular weight of 317.31 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]butanamide is sourced from PubChem (CID 119732275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).