tert-butyl N-[2-[2-azido-4-(trifluoromethyl)anilino]ethyl]carbamate

C14H18F3N5O2 — CID 169324862

IUPACtert-butyl N-[2-[2-azido-4-(trifluoromethyl)anilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ccc(C(F)(F)F)cc1N=[N+]=[N-]
InChIInChI=1S/C14H18F3N5O2/c1-13(2,3)24-12(23)20-7-6-19-10-5-4-9(14(15,16)17)8-11(10)21-22-18/h4-5,8,19H,6-7H2,1-3H3,(H,20,23)
InChIKeyVJWCVCWCDLTWBD-UHFFFAOYSA-N
MW345.33 g/mol
LogP4.58
Rot. Bonds5

About tert-butyl N-[2-[2-azido-4-(trifluoromethyl)anilino]ethyl]carbamate

tert-butyl N-[2-[2-azido-4-(trifluoromethyl)anilino]ethyl]carbamate (PubChem CID 169324862) has the molecular formula C14H18F3N5O2 and a molecular weight of 345.33 g/mol. Its IUPAC name is tert-butyl N-[2-[2-azido-4-(trifluoromethyl)anilino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-azido-4-(trifluoromethyl)anilino]ethyl]carbamate
PubChem CID169324862
Molecular FormulaC14H18F3N5O2
Molecular Weight345.33 g/mol
Exact Mass345.14
IUPAC Nametert-butyl N-[2-[2-azido-4-(trifluoromethyl)anilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ccc(C(F)(F)F)cc1N=[N+]=[N-]
InChIInChI=1S/C14H18F3N5O2/c1-13(2,3)24-12(23)20-7-6-19-10-5-4-9(14(15,16)17)8-11(10)21-22-18/h4-5,8,19H,6-7H2,1-3H3,(H,20,23)
InChIKeyVJWCVCWCDLTWBD-UHFFFAOYSA-N
XLogP4.58
TPSA99.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
tert-butyl N-[2-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 168579926
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate
CID 52778261
tert-butyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 171666541
2-azido-4-(trifluoromethyl)phenol
CID 118418215
tert-butyl N-[2-(4-isocyano-2-methoxyanilino)ethyl]carbamate
CID 171735335
tert-butyl N-[2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamate
CID 102716232
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)phenoxy]ethyl]carbamate
CID 59520387
tert-butyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885987
tert-butyl N-[2-[2-fluoro-5-(trifluoromethyl)anilino]propyl]carbamate
CID 103389891
tert-butyl N-[2-[7-(trifluoromethyl)quinolin-4-yl]oxyethyl]carbamate
CID 142503862
tert-butyl N-[2-(2-amino-5-fluoroanilino)ethyl]carbamate
CID 114518011

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-azido-4-(trifluoromethyl)anilino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-azido-4-(trifluoromethyl)anilino]ethyl]carbamate (CID 169324862) is tert-butyl N-[2-[2-azido-4-(trifluoromethyl)anilino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-azido-4-(trifluoromethyl)anilino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-azido-4-(trifluoromethyl)anilino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1ccc(C(F)(F)F)cc1N=[N+]=[N-].
What is the InChIKey of tert-butyl N-[2-[2-azido-4-(trifluoromethyl)anilino]ethyl]carbamate?
The InChIKey is VJWCVCWCDLTWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O2/c1-13(2,3)24-12(23)20-7-6-19-10-5-4-9(14(15,16)17)8-11(10)21-22-18/h4-5,8,19H,6-7H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl N-[2-[2-azido-4-(trifluoromethyl)anilino]ethyl]carbamate?
tert-butyl N-[2-[2-azido-4-(trifluoromethyl)anilino]ethyl]carbamate has a molecular weight of 345.33 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-azido-4-(trifluoromethyl)anilino]ethyl]carbamate is sourced from PubChem (CID 169324862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).