3-amino-4-methyl-N-[(3S)-1,1,1-trifluoro-4-methoxypentan-3-yl]benzamide

C14H19F3N2O2 — CID 163809887

IUPAC3-amino-4-methyl-N-[(3S)-1,1,1-trifluoro-4-methoxypentan-3-yl]benzamide
SMILESCOC(C)[C@H](CC(F)(F)F)NC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C14H19F3N2O2/c1-8-4-5-10(6-11(8)18)13(20)19-12(9(2)21-3)7-14(15,16)17/h4-6,9,12H,7,18H2,1-3H3,(H,19,20)/t9?,12-/m0/s1
InChIKeyNMHZYPWPDNCYOA-ACGXKRRESA-N
MW304.31 g/mol
LogP2.66
Rot. Bonds5

About 3-amino-4-methyl-N-[(3S)-1,1,1-trifluoro-4-methoxypentan-3-yl]benzamide

3-amino-4-methyl-N-[(3S)-1,1,1-trifluoro-4-methoxypentan-3-yl]benzamide (PubChem CID 163809887) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 3-amino-4-methyl-N-[(3S)-1,1,1-trifluoro-4-methoxypentan-3-yl]benzamide.

Molecular Properties

Compound Name3-amino-4-methyl-N-[(3S)-1,1,1-trifluoro-4-methoxypentan-3-yl]benzamide
PubChem CID163809887
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Name3-amino-4-methyl-N-[(3S)-1,1,1-trifluoro-4-methoxypentan-3-yl]benzamide
SMILESCOC(C)[C@H](CC(F)(F)F)NC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C14H19F3N2O2/c1-8-4-5-10(6-11(8)18)13(20)19-12(9(2)21-3)7-14(15,16)17/h4-6,9,12H,7,18H2,1-3H3,(H,19,20)/t9?,12-/m0/s1
InChIKeyNMHZYPWPDNCYOA-ACGXKRRESA-N
XLogP2.66
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methyl-N-[(3S)-1,1,1-trifluoro-4-methoxypentan-3-yl]benzamide?
The IUPAC name of 3-amino-4-methyl-N-[(3S)-1,1,1-trifluoro-4-methoxypentan-3-yl]benzamide (CID 163809887) is 3-amino-4-methyl-N-[(3S)-1,1,1-trifluoro-4-methoxypentan-3-yl]benzamide.
What is the SMILES notation for 3-amino-4-methyl-N-[(3S)-1,1,1-trifluoro-4-methoxypentan-3-yl]benzamide?
The canonical SMILES for 3-amino-4-methyl-N-[(3S)-1,1,1-trifluoro-4-methoxypentan-3-yl]benzamide is COC(C)[C@H](CC(F)(F)F)NC(=O)c1ccc(C)c(N)c1.
What is the InChIKey of 3-amino-4-methyl-N-[(3S)-1,1,1-trifluoro-4-methoxypentan-3-yl]benzamide?
The InChIKey is NMHZYPWPDNCYOA-ACGXKRRESA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-8-4-5-10(6-11(8)18)13(20)19-12(9(2)21-3)7-14(15,16)17/h4-6,9,12H,7,18H2,1-3H3,(H,19,20)/t9?,12-/m0/s1.
What are the key properties of 3-amino-4-methyl-N-[(3S)-1,1,1-trifluoro-4-methoxypentan-3-yl]benzamide?
3-amino-4-methyl-N-[(3S)-1,1,1-trifluoro-4-methoxypentan-3-yl]benzamide has a molecular weight of 304.31 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methyl-N-[(3S)-1,1,1-trifluoro-4-methoxypentan-3-yl]benzamide is sourced from PubChem (CID 163809887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).