benzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate;ethane

C24H30F3NO3 — CID 142074214

IUPACbenzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate;ethane
SMILESCC.CCCCCCN(C(=O)C(F)(F)F)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H24F3NO3.C2H6/c1-2-3-4-8-15-26(21(28)22(23,24)25)19-13-11-18(12-14-19)20(27)29-16-17-9-6-5-7-10-17;1-2/h5-7,9-14H,2-4,8,15-16H2,1H3;1-2H3
InChIKeyFLFCKEASRQYTBE-UHFFFAOYSA-N
MW437.50 g/mol
LogP6.55
Rot. Bonds9

About benzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate;ethane

benzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate;ethane (PubChem CID 142074214) has the molecular formula C24H30F3NO3 and a molecular weight of 437.50 g/mol. Its IUPAC name is benzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate;ethane.

Molecular Properties

Compound Namebenzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate;ethane
PubChem CID142074214
Molecular FormulaC24H30F3NO3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Namebenzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate;ethane
SMILESCC.CCCCCCN(C(=O)C(F)(F)F)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C22H24F3NO3.C2H6/c1-2-3-4-8-15-26(21(28)22(23,24)25)19-13-11-18(12-14-19)20(27)29-16-17-9-6-5-7-10-17;1-2/h5-7,9-14H,2-4,8,15-16H2,1H3;1-2H3
InChIKeyFLFCKEASRQYTBE-UHFFFAOYSA-N
XLogP6.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 142074215
benzyl 4-tridecanoyloxybenzoate
CID 22002898
benzyl 4-[(pentylamino)methyl]benzoate
CID 167312129
benzene-1,3-dicarboxylic acid;4-O-benzyl 1-O-butyl benzene-1,4-dicarboxylate
CID 160503176
benzyl 4-(trifluoromethoxy)benzoate
CID 138483399
benzyl benzoate
CID 2345
benzyl N-(4-carbonochloridoyl-2-fluorophenyl)-N-hexadecylcarbamate
CID 20536451
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-acetylbenzoate
CID 590101
benzyl acetate;dodecane
CID 138609592
octyl(phenyl)carbamic acid
CID 54301990
benzyl 2-hydroxydecanoate
CID 139390218

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate;ethane?
The IUPAC name of benzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate;ethane (CID 142074214) is benzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate;ethane.
What is the SMILES notation for benzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate;ethane?
The canonical SMILES for benzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate;ethane is CC.CCCCCCN(C(=O)C(F)(F)F)c1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate;ethane?
The InChIKey is FLFCKEASRQYTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO3.C2H6/c1-2-3-4-8-15-26(21(28)22(23,24)25)19-13-11-18(12-14-19)20(27)29-16-17-9-6-5-7-10-17;1-2/h5-7,9-14H,2-4,8,15-16H2,1H3;1-2H3.
What are the key properties of benzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate;ethane?
benzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate;ethane has a molecular weight of 437.50 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[hexyl-(2,2,2-trifluoroacetyl)amino]benzoate;ethane is sourced from PubChem (CID 142074214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).