heptyl 2-[[2-(trifluoromethyl)benzoyl]amino]acetate

C17H22F3NO3 — CID 6424754

IUPACheptyl 2-[[2-(trifluoromethyl)benzoyl]amino]acetate
SMILESCCCCCCCOC(=O)CNC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H22F3NO3/c1-2-3-4-5-8-11-24-15(22)12-21-16(23)13-9-6-7-10-14(13)17(18,19)20/h6-7,9-10H,2-5,8,11-12H2,1H3,(H,21,23)
InChIKeyVOEQQMZIMRSGJV-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.95
Rot. Bonds9

About heptyl 2-[[2-(trifluoromethyl)benzoyl]amino]acetate

heptyl 2-[[2-(trifluoromethyl)benzoyl]amino]acetate (PubChem CID 6424754) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is heptyl 2-[[2-(trifluoromethyl)benzoyl]amino]acetate.

Molecular Properties

Compound Nameheptyl 2-[[2-(trifluoromethyl)benzoyl]amino]acetate
PubChem CID6424754
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Nameheptyl 2-[[2-(trifluoromethyl)benzoyl]amino]acetate
SMILESCCCCCCCOC(=O)CNC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H22F3NO3/c1-2-3-4-5-8-11-24-15(22)12-21-16(23)13-9-6-7-10-14(13)17(18,19)20/h6-7,9-10H,2-5,8,11-12H2,1H3,(H,21,23)
InChIKeyVOEQQMZIMRSGJV-UHFFFAOYSA-N
XLogP3.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl 2-[(2-fluorobenzoyl)amino]acetate
CID 6422554
octyl 2-[(2-fluorobenzoyl)amino]acetate
CID 6422546
heptadecyl 2-[(2-fluorobenzoyl)amino]acetate
CID 6422555
N-hexadecyl-2-(trifluoromethyl)benzamide
CID 91726412
N-octadecyl-2-(trifluoromethyl)benzamide
CID 91726413
N-(2-oxopropyl)-2-(trifluoromethyl)benzamide
CID 64997392
butyl 2-[[2-(trifluoromethyl)phenyl]methylamino]acetate
CID 62879426
heptyl 2,3-bis(trifluoromethyl)benzoate
CID 139714224
tridecyl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731222
3-[2-[(2-fluorobenzoyl)amino]acetyl]oxypropyl 2-[(2-fluorobenzoyl)amino]acetate
CID 18286992
undecyl 2-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739550
decyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91726527

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[[2-(trifluoromethyl)benzoyl]amino]acetate?
The IUPAC name of heptyl 2-[[2-(trifluoromethyl)benzoyl]amino]acetate (CID 6424754) is heptyl 2-[[2-(trifluoromethyl)benzoyl]amino]acetate.
What is the SMILES notation for heptyl 2-[[2-(trifluoromethyl)benzoyl]amino]acetate?
The canonical SMILES for heptyl 2-[[2-(trifluoromethyl)benzoyl]amino]acetate is CCCCCCCOC(=O)CNC(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of heptyl 2-[[2-(trifluoromethyl)benzoyl]amino]acetate?
The InChIKey is VOEQQMZIMRSGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-2-3-4-5-8-11-24-15(22)12-21-16(23)13-9-6-7-10-14(13)17(18,19)20/h6-7,9-10H,2-5,8,11-12H2,1H3,(H,21,23).
What are the key properties of heptyl 2-[[2-(trifluoromethyl)benzoyl]amino]acetate?
heptyl 2-[[2-(trifluoromethyl)benzoyl]amino]acetate has a molecular weight of 345.36 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[[2-(trifluoromethyl)benzoyl]amino]acetate is sourced from PubChem (CID 6424754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).