3-[(4,4,4-trifluorobutylamino)methyl]benzamide

C12H15F3N2O — CID 79039829

IUPAC3-[(4,4,4-trifluorobutylamino)methyl]benzamide
SMILESNC(=O)c1cccc(CNCCCC(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O/c13-12(14,15)5-2-6-17-8-9-3-1-4-10(7-9)11(16)18/h1,3-4,7,17H,2,5-6,8H2,(H2,16,18)
InChIKeyPQOLKORAHQKZJE-UHFFFAOYSA-N
MW260.26 g/mol
LogP2.22
Rot. Bonds6

About 3-[(4,4,4-trifluorobutylamino)methyl]benzamide

3-[(4,4,4-trifluorobutylamino)methyl]benzamide (PubChem CID 79039829) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is 3-[(4,4,4-trifluorobutylamino)methyl]benzamide.

Molecular Properties

Compound Name3-[(4,4,4-trifluorobutylamino)methyl]benzamide
PubChem CID79039829
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name3-[(4,4,4-trifluorobutylamino)methyl]benzamide
SMILESNC(=O)c1cccc(CNCCCC(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O/c13-12(14,15)5-2-6-17-8-9-3-1-4-10(7-9)11(16)18/h1,3-4,7,17H,2,5-6,8H2,(H2,16,18)
InChIKeyPQOLKORAHQKZJE-UHFFFAOYSA-N
XLogP2.22
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-[[2-(tert-butylamino)ethylamino]methyl]benzamide
CID 107444865
3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]benzamide
CID 113462736
3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzamide
CID 103992655
5-[(4,4,4-trifluorobutylamino)methyl]thiophene-3-carboxamide
CID 81463264
3-[(2,2,2-trifluoroethoxyamino)methyl]benzamide
CID 82710794
3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 79039914
3-[[(3-hydroxy-4-methylpentyl)amino]methyl]benzamide
CID 111468183
3-[[2-[ethyl(methyl)amino]ethylamino]methyl]benzamide
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3-[(carbamoylamino)methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-[(4,4,4-trifluorobutylamino)methyl]benzamide?
The IUPAC name of 3-[(4,4,4-trifluorobutylamino)methyl]benzamide (CID 79039829) is 3-[(4,4,4-trifluorobutylamino)methyl]benzamide.
What is the SMILES notation for 3-[(4,4,4-trifluorobutylamino)methyl]benzamide?
The canonical SMILES for 3-[(4,4,4-trifluorobutylamino)methyl]benzamide is NC(=O)c1cccc(CNCCCC(F)(F)F)c1.
What is the InChIKey of 3-[(4,4,4-trifluorobutylamino)methyl]benzamide?
The InChIKey is PQOLKORAHQKZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O/c13-12(14,15)5-2-6-17-8-9-3-1-4-10(7-9)11(16)18/h1,3-4,7,17H,2,5-6,8H2,(H2,16,18).
What are the key properties of 3-[(4,4,4-trifluorobutylamino)methyl]benzamide?
3-[(4,4,4-trifluorobutylamino)methyl]benzamide has a molecular weight of 260.26 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4,4-trifluorobutylamino)methyl]benzamide is sourced from PubChem (CID 79039829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).