tert-butyl N-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methylamino]ethyl]carbamate

C16H23F3N4O2 — CID 155247852

IUPACtert-butyl N-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCc1ccc(C2(C(F)(F)F)NN2)cc1
InChIInChI=1S/C16H23F3N4O2/c1-14(2,3)25-13(24)21-9-8-20-10-11-4-6-12(7-5-11)15(22-23-15)16(17,18)19/h4-7,20,22-23H,8-10H2,1-3H3,(H,21,24)
InChIKeyYERMYMJNVPUCFV-UHFFFAOYSA-N
MW360.38 g/mol
LogP2.12
Rot. Bonds6

About tert-butyl N-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methylamino]ethyl]carbamate

tert-butyl N-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methylamino]ethyl]carbamate (PubChem CID 155247852) has the molecular formula C16H23F3N4O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methylamino]ethyl]carbamate
PubChem CID155247852
Molecular FormulaC16H23F3N4O2
Molecular Weight360.38 g/mol
Exact Mass360.18
IUPAC Nametert-butyl N-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCc1ccc(C2(C(F)(F)F)NN2)cc1
InChIInChI=1S/C16H23F3N4O2/c1-14(2,3)25-13(24)21-9-8-20-10-11-4-6-12(7-5-11)15(22-23-15)16(17,18)19/h4-7,20,22-23H,8-10H2,1-3H3,(H,21,24)
InChIKeyYERMYMJNVPUCFV-UHFFFAOYSA-N
XLogP2.12
TPSA94.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]carbamate
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tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]ethyl]carbamate
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tert-butyl N-[2-(pyrimidin-5-ylmethylamino)ethyl]carbamate
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tert-butyl 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]phenyl]benzoate
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tert-butyl N-[6-(benzylamino)hexyl]carbamate
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tert-butyl N-[[4-[(3-methylbutylamino)methyl]phenyl]methyl]carbamate
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tert-butyl N-[2,2-difluoro-3-[(4-hydroxyphenyl)methylamino]propyl]carbamate
CID 102809780
methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate
CID 67163687
tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]carbamate
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tert-butyl N-[[4-[(2-ethoxyethylamino)methyl]phenyl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methylamino]ethyl]carbamate (CID 155247852) is tert-butyl N-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNCc1ccc(C2(C(F)(F)F)NN2)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methylamino]ethyl]carbamate?
The InChIKey is YERMYMJNVPUCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O2/c1-14(2,3)25-13(24)21-9-8-20-10-11-4-6-12(7-5-11)15(22-23-15)16(17,18)19/h4-7,20,22-23H,8-10H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl N-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methylamino]ethyl]carbamate?
tert-butyl N-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methylamino]ethyl]carbamate has a molecular weight of 360.38 g/mol, XLogP of 2.12, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]phenyl]methylamino]ethyl]carbamate is sourced from PubChem (CID 155247852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).