tert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate

C15H20F3NO3 — CID 67953675

IUPACtert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate
SMILESCC(C)(C)OC(=O)CCCNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO3/c1-14(2,3)22-13(20)5-4-10-19-11-6-8-12(9-7-11)21-15(16,17)18/h6-9,19H,4-5,10H2,1-3H3
InChIKeyBYQXVPFAKQOGAE-UHFFFAOYSA-N
MW319.32 g/mol
LogP4.12
Rot. Bonds6

About tert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate

tert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate (PubChem CID 67953675) has the molecular formula C15H20F3NO3 and a molecular weight of 319.32 g/mol. Its IUPAC name is tert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate
PubChem CID67953675
Molecular FormulaC15H20F3NO3
Molecular Weight319.32 g/mol
Exact Mass319.14
IUPAC Nametert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate
SMILESCC(C)(C)OC(=O)CCCNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO3/c1-14(2,3)22-13(20)5-4-10-19-11-6-8-12(9-7-11)21-15(16,17)18/h6-9,19H,4-5,10H2,1-3H3
InChIKeyBYQXVPFAKQOGAE-UHFFFAOYSA-N
XLogP4.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxypropyl)-4-(trifluoromethoxy)aniline
CID 54935363
N-heptyl-4-(trifluoromethoxy)aniline
CID 43129251
tert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate
CID 112725551
N-(4-methylpentyl)-4-(trifluoromethoxy)aniline
CID 83157081
N-pent-4-ynyl-4-(trifluoromethoxy)aniline
CID 113343827
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
N'-tert-butyl-N-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107444522
N-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline
CID 20786173
(Z)-2-ethyl-4-[4-(trifluoromethoxy)anilino]but-2-enoic acid
CID 103233373
ethane;methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-6-[4-(trifluoromethoxy)phenoxy]benzoate
CID 142516862
ethane;methyl 4-(4-methylanilino)butanoate
CID 170958107
ditert-butyl pentanedioate
CID 3016405

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate?
The IUPAC name of tert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate (CID 67953675) is tert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate.
What is the SMILES notation for tert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate?
The canonical SMILES for tert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate is CC(C)(C)OC(=O)CCCNc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of tert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate?
The InChIKey is BYQXVPFAKQOGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO3/c1-14(2,3)22-13(20)5-4-10-19-11-6-8-12(9-7-11)21-15(16,17)18/h6-9,19H,4-5,10H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate?
tert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate has a molecular weight of 319.32 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate is sourced from PubChem (CID 67953675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).