[tert-butyl(pentanoyl)amino] 4-(trifluoromethyl)benzoate

C17H22F3NO3 — CID 162405456

IUPAC[tert-butyl(pentanoyl)amino] 4-(trifluoromethyl)benzoate
SMILESCCCCC(=O)N(OC(=O)c1ccc(C(F)(F)F)cc1)C(C)(C)C
InChIInChI=1S/C17H22F3NO3/c1-5-6-7-14(22)21(16(2,3)4)24-15(23)12-8-10-13(11-9-12)17(18,19)20/h8-11H,5-7H2,1-4H3
InChIKeyGSTXRQDIEIDUDK-UHFFFAOYSA-N
MW345.36 g/mol
LogP4.59
Rot. Bonds4

About [tert-butyl(pentanoyl)amino] 4-(trifluoromethyl)benzoate

[tert-butyl(pentanoyl)amino] 4-(trifluoromethyl)benzoate (PubChem CID 162405456) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is [tert-butyl(pentanoyl)amino] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[tert-butyl(pentanoyl)amino] 4-(trifluoromethyl)benzoate
PubChem CID162405456
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Name[tert-butyl(pentanoyl)amino] 4-(trifluoromethyl)benzoate
SMILESCCCCC(=O)N(OC(=O)c1ccc(C(F)(F)F)cc1)C(C)(C)C
InChIInChI=1S/C17H22F3NO3/c1-5-6-7-14(22)21(16(2,3)4)24-15(23)12-8-10-13(11-9-12)17(18,19)20/h8-11H,5-7H2,1-4H3
InChIKeyGSTXRQDIEIDUDK-UHFFFAOYSA-N
XLogP4.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

hex-1-en-2-yl 4-(trifluoromethyl)benzoate
CID 11425746
1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 11459571
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
CID 129319443
2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 24724050
N,N-didecyl-4-(trifluoromethyl)benzamide
CID 532962
[phenylmethoxycarbonyl(trifluoromethyl)amino] 4-(trifluoromethyl)benzoate
CID 164674995
S-butyl 4-(trifluoromethyl)benzenecarbothioate
CID 122382217
3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 114963710
ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 24727520
[(E)-but-2-enyl] 4-(trifluoromethyl)benzoate
CID 78830809
[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
CID 2743784

Frequently Asked Questions

What is the IUPAC name of [tert-butyl(pentanoyl)amino] 4-(trifluoromethyl)benzoate?
The IUPAC name of [tert-butyl(pentanoyl)amino] 4-(trifluoromethyl)benzoate (CID 162405456) is [tert-butyl(pentanoyl)amino] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [tert-butyl(pentanoyl)amino] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [tert-butyl(pentanoyl)amino] 4-(trifluoromethyl)benzoate is CCCCC(=O)N(OC(=O)c1ccc(C(F)(F)F)cc1)C(C)(C)C.
What is the InChIKey of [tert-butyl(pentanoyl)amino] 4-(trifluoromethyl)benzoate?
The InChIKey is GSTXRQDIEIDUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-5-6-7-14(22)21(16(2,3)4)24-15(23)12-8-10-13(11-9-12)17(18,19)20/h8-11H,5-7H2,1-4H3.
What are the key properties of [tert-butyl(pentanoyl)amino] 4-(trifluoromethyl)benzoate?
[tert-butyl(pentanoyl)amino] 4-(trifluoromethyl)benzoate has a molecular weight of 345.36 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(pentanoyl)amino] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 162405456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).