octyl 3-[[4-(trifluoromethyl)benzoyl]amino]propanoate

C19H26F3NO3 — CID 91726390

IUPACoctyl 3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCCOC(=O)CCNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H26F3NO3/c1-2-3-4-5-6-7-14-26-17(24)12-13-23-18(25)15-8-10-16(11-9-15)19(20,21)22/h8-11H,2-7,12-14H2,1H3,(H,23,25)
InChIKeyCNTAVCPNKSHDDL-UHFFFAOYSA-N
MW373.42 g/mol
LogP4.73
Rot. Bonds11

About octyl 3-[[4-(trifluoromethyl)benzoyl]amino]propanoate

octyl 3-[[4-(trifluoromethyl)benzoyl]amino]propanoate (PubChem CID 91726390) has the molecular formula C19H26F3NO3 and a molecular weight of 373.42 g/mol. Its IUPAC name is octyl 3-[[4-(trifluoromethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Nameoctyl 3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
PubChem CID91726390
Molecular FormulaC19H26F3NO3
Molecular Weight373.42 g/mol
Exact Mass373.19
IUPAC Nameoctyl 3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCCOC(=O)CCNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H26F3NO3/c1-2-3-4-5-6-7-14-26-17(24)12-13-23-18(25)15-8-10-16(11-9-15)19(20,21)22/h8-11H,2-7,12-14H2,1H3,(H,23,25)
InChIKeyCNTAVCPNKSHDDL-UHFFFAOYSA-N
XLogP4.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.73
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

undecyl 3-[(4-ethylbenzoyl)amino]propanoate
CID 91714756
pentyl 3-[3-[(4-methylbenzoyl)amino]propanoylamino]propanoate
CID 91710666
methyl 3-[[4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoate
CID 67343212
nonyl 3-[(3-methylbenzoyl)amino]propanoate
CID 91710771
nonyl 3-[(3-methoxybenzoyl)amino]propanoate
CID 91715386
3-[[4-[1-hydroxy-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid
CID 11692223
tridecyl 2-[(4-ethylbenzoyl)amino]acetate
CID 6422884
decyl 3-[(2-chlorobenzoyl)amino]propanoate
CID 91716594
hexyl 3-[(2-methylbenzoyl)amino]propanoate
CID 91710225
dodecyl 3-[(2-methylbenzoyl)amino]propanoate
CID 91710231
butyl 3-(furan-3-carbonylamino)propanoate
CID 112727943
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzoyl]amino]propanoate
CID 67153601

Frequently Asked Questions

What is the IUPAC name of octyl 3-[[4-(trifluoromethyl)benzoyl]amino]propanoate?
The IUPAC name of octyl 3-[[4-(trifluoromethyl)benzoyl]amino]propanoate (CID 91726390) is octyl 3-[[4-(trifluoromethyl)benzoyl]amino]propanoate.
What is the SMILES notation for octyl 3-[[4-(trifluoromethyl)benzoyl]amino]propanoate?
The canonical SMILES for octyl 3-[[4-(trifluoromethyl)benzoyl]amino]propanoate is CCCCCCCCOC(=O)CCNC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of octyl 3-[[4-(trifluoromethyl)benzoyl]amino]propanoate?
The InChIKey is CNTAVCPNKSHDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO3/c1-2-3-4-5-6-7-14-26-17(24)12-13-23-18(25)15-8-10-16(11-9-15)19(20,21)22/h8-11H,2-7,12-14H2,1H3,(H,23,25).
What are the key properties of octyl 3-[[4-(trifluoromethyl)benzoyl]amino]propanoate?
octyl 3-[[4-(trifluoromethyl)benzoyl]amino]propanoate has a molecular weight of 373.42 g/mol, XLogP of 4.73, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-[[4-(trifluoromethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 91726390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).