(5-azido-4-fluoropentyl) 4-(trifluoromethyl)benzoate

C13H13F4N3O2 — CID 154714216

IUPAC(5-azido-4-fluoropentyl) 4-(trifluoromethyl)benzoate
SMILES[N-]=[N+]=NCC(F)CCCOC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F4N3O2/c14-11(8-19-20-18)2-1-7-22-12(21)9-3-5-10(6-4-9)13(15,16)17/h3-6,11H,1-2,7-8H2
InChIKeyXAOFGDMGJXKDDI-UHFFFAOYSA-N
MW319.26 g/mol
LogP4.29
Rot. Bonds7

About (5-azido-4-fluoropentyl) 4-(trifluoromethyl)benzoate

(5-azido-4-fluoropentyl) 4-(trifluoromethyl)benzoate (PubChem CID 154714216) has the molecular formula C13H13F4N3O2 and a molecular weight of 319.26 g/mol. Its IUPAC name is (5-azido-4-fluoropentyl) 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(5-azido-4-fluoropentyl) 4-(trifluoromethyl)benzoate
PubChem CID154714216
Molecular FormulaC13H13F4N3O2
Molecular Weight319.26 g/mol
Exact Mass319.09
IUPAC Name(5-azido-4-fluoropentyl) 4-(trifluoromethyl)benzoate
SMILES[N-]=[N+]=NCC(F)CCCOC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F4N3O2/c14-11(8-19-20-18)2-1-7-22-12(21)9-3-5-10(6-4-9)13(15,16)17/h3-6,11H,1-2,7-8H2
InChIKeyXAOFGDMGJXKDDI-UHFFFAOYSA-N
XLogP4.29
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-[(2,2,2-Trifluoroethoxy)methyl]benzoic acid
CID 888940
Methyl 4-(trifluoromethyl)benzoate
CID 520447
Ethyl 4-(trifluoromethyl)benzoate
CID 521827
Ethyl 4-(aminomethyl)benzoate
CID 436161
Methyl 4-(difluoromethyl)benzoate
CID 22262108
Benzoic acid, 3-fluoro-4-methyl-, ethyl ester
CID 13489923
Methyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311152
2,2,2-Trifluoroethyl benzoate
CID 12319932
Bis(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 54546995
Bis(2,2,3,3-tetrafluoropropyl) benzene-1,4-dicarboxylate
CID 1934269
Benzoic acid, 4-(aminomethyl)-, propyl ester
CID 43248030
4-(Trifluoromethyl)benzoic acid butyl ester
CID 544988

Frequently Asked Questions

What is the IUPAC name of (5-azido-4-fluoropentyl) 4-(trifluoromethyl)benzoate?
The IUPAC name of (5-azido-4-fluoropentyl) 4-(trifluoromethyl)benzoate (CID 154714216) is (5-azido-4-fluoropentyl) 4-(trifluoromethyl)benzoate.
What is the SMILES notation for (5-azido-4-fluoropentyl) 4-(trifluoromethyl)benzoate?
The canonical SMILES for (5-azido-4-fluoropentyl) 4-(trifluoromethyl)benzoate is [N-]=[N+]=NCC(F)CCCOC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (5-azido-4-fluoropentyl) 4-(trifluoromethyl)benzoate?
The InChIKey is XAOFGDMGJXKDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N3O2/c14-11(8-19-20-18)2-1-7-22-12(21)9-3-5-10(6-4-9)13(15,16)17/h3-6,11H,1-2,7-8H2.
What are the key properties of (5-azido-4-fluoropentyl) 4-(trifluoromethyl)benzoate?
(5-azido-4-fluoropentyl) 4-(trifluoromethyl)benzoate has a molecular weight of 319.26 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-azido-4-fluoropentyl) 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 154714216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).