dodecyl 2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate

C25H37F4NO3 — CID 91739536

IUPACdodecyl 2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
SMILESCCCCCCCCCCCCOC(=O)C(NC(=O)c1cc(F)ccc1C(F)(F)F)C(C)C
InChIInChI=1S/C25H37F4NO3/c1-4-5-6-7-8-9-10-11-12-13-16-33-24(32)22(18(2)3)30-23(31)20-17-19(26)14-15-21(20)25(27,28)29/h14-15,17-18,22H,4-13,16H2,1-3H3,(H,30,31)
InChIKeyPYZKIHBOYMLXMR-UHFFFAOYSA-N
MW475.57 g/mol
LogP7.06
Rot. Bonds15

About dodecyl 2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate

dodecyl 2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate (PubChem CID 91739536) has the molecular formula C25H37F4NO3 and a molecular weight of 475.57 g/mol. Its IUPAC name is dodecyl 2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namedodecyl 2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
PubChem CID91739536
Molecular FormulaC25H37F4NO3
Molecular Weight475.57 g/mol
Exact Mass475.27
IUPAC Namedodecyl 2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
SMILESCCCCCCCCCCCCOC(=O)C(NC(=O)c1cc(F)ccc1C(F)(F)F)C(C)C
InChIInChI=1S/C25H37F4NO3/c1-4-5-6-7-8-9-10-11-12-13-16-33-24(32)22(18(2)3)30-23(31)20-17-19(26)14-15-21(20)25(27,28)29/h14-15,17-18,22H,4-13,16H2,1-3H3,(H,30,31)
InChIKeyPYZKIHBOYMLXMR-UHFFFAOYSA-N
XLogP7.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 57.06
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

octadecyl 2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739541
heptadecyl 2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739565
butyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91742056
undecyl 2-[[2-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739550
octadecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739612
undecyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739606
heptyl 2-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739602
octadecyl 2-[[2-fluoro-6-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate
CID 91739573
dodecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 91731864
heptadecyl 2-[(3-fluorobenzoyl)amino]-3-methylbutanoate
CID 91731868
N-decyl-5-fluoro-2-(trifluoromethyl)benzamide
CID 91731309
heptyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
CID 91738163

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate?
The IUPAC name of dodecyl 2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate (CID 91739536) is dodecyl 2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate.
What is the SMILES notation for dodecyl 2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate?
The canonical SMILES for dodecyl 2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate is CCCCCCCCCCCCOC(=O)C(NC(=O)c1cc(F)ccc1C(F)(F)F)C(C)C.
What is the InChIKey of dodecyl 2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate?
The InChIKey is PYZKIHBOYMLXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F4NO3/c1-4-5-6-7-8-9-10-11-12-13-16-33-24(32)22(18(2)3)30-23(31)20-17-19(26)14-15-21(20)25(27,28)29/h14-15,17-18,22H,4-13,16H2,1-3H3,(H,30,31).
What are the key properties of dodecyl 2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate?
dodecyl 2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate has a molecular weight of 475.57 g/mol, XLogP of 7.06, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[[5-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 91739536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).