tert-butyl N-[(E)-4-[[4-(difluoromethyl)phenyl]methylamino]but-2-enyl]carbamate

C17H24F2N2O2 — CID 107253306

IUPACtert-butyl N-[(E)-4-[[4-(difluoromethyl)phenyl]methylamino]but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/CNCc1ccc(C(F)F)cc1
InChIInChI=1S/C17H24F2N2O2/c1-17(2,3)23-16(22)21-11-5-4-10-20-12-13-6-8-14(9-7-13)15(18)19/h4-9,15,20H,10-12H2,1-3H3,(H,21,22)/b5-4+
InChIKeyPTTCWRVCEOWIMB-SNAWJCMRSA-N
MW326.39 g/mol
LogP3.79
Rot. Bonds7

About tert-butyl N-[(E)-4-[[4-(difluoromethyl)phenyl]methylamino]but-2-enyl]carbamate

tert-butyl N-[(E)-4-[[4-(difluoromethyl)phenyl]methylamino]but-2-enyl]carbamate (PubChem CID 107253306) has the molecular formula C17H24F2N2O2 and a molecular weight of 326.39 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[[4-(difluoromethyl)phenyl]methylamino]but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[[4-(difluoromethyl)phenyl]methylamino]but-2-enyl]carbamate
PubChem CID107253306
Molecular FormulaC17H24F2N2O2
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Nametert-butyl N-[(E)-4-[[4-(difluoromethyl)phenyl]methylamino]but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/CNCc1ccc(C(F)F)cc1
InChIInChI=1S/C17H24F2N2O2/c1-17(2,3)23-16(22)21-11-5-4-10-20-12-13-6-8-14(9-7-13)15(18)19/h4-9,15,20H,10-12H2,1-3H3,(H,21,22)/b5-4+
InChIKeyPTTCWRVCEOWIMB-SNAWJCMRSA-N
XLogP3.79
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[4-(difluoromethyl)phenyl]methylamino]propyl]carbamate
CID 107248199
tert-butyl N-[(E)-4-(pyrimidin-5-ylmethylamino)but-2-enyl]carbamate
CID 107252697
tert-butyl N-[(E)-4-[(1-propan-2-ylpyrazol-4-yl)methylamino]but-2-enyl]carbamate
CID 107299180
tert-butyl N-[(E)-4-[(2,3,4-trihydroxyphenyl)methylamino]but-2-enyl]carbamate
CID 107731069
tert-butyl N-[(E)-4-[(3-chloro-5-fluorophenyl)methylamino]but-2-enyl]carbamate
CID 107253317
tert-butyl N-[(E)-4-[(5-chloro-2-fluorophenyl)methylamino]but-2-enyl]carbamate
CID 107253184
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
tert-butyl N-[(E)-4-(thiophen-2-ylmethylamino)but-2-enyl]carbamate
CID 107253094
3-[4-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103841364
tert-butyl N-[(E)-4-[(1-methylpyrrol-2-yl)methylamino]but-2-enyl]carbamate
CID 107253108
tert-butyl N-[(E)-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]but-2-enyl]carbamate
CID 107252707
tert-butyl N-[(E)-4-[(5-bromo-3-pyridinyl)methylamino]but-2-enyl]carbamate
CID 107253146

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[[4-(difluoromethyl)phenyl]methylamino]but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-[[4-(difluoromethyl)phenyl]methylamino]but-2-enyl]carbamate (CID 107253306) is tert-butyl N-[(E)-4-[[4-(difluoromethyl)phenyl]methylamino]but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[[4-(difluoromethyl)phenyl]methylamino]but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[[4-(difluoromethyl)phenyl]methylamino]but-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C=C/CNCc1ccc(C(F)F)cc1.
What is the InChIKey of tert-butyl N-[(E)-4-[[4-(difluoromethyl)phenyl]methylamino]but-2-enyl]carbamate?
The InChIKey is PTTCWRVCEOWIMB-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H24F2N2O2/c1-17(2,3)23-16(22)21-11-5-4-10-20-12-13-6-8-14(9-7-13)15(18)19/h4-9,15,20H,10-12H2,1-3H3,(H,21,22)/b5-4+.
What are the key properties of tert-butyl N-[(E)-4-[[4-(difluoromethyl)phenyl]methylamino]but-2-enyl]carbamate?
tert-butyl N-[(E)-4-[[4-(difluoromethyl)phenyl]methylamino]but-2-enyl]carbamate has a molecular weight of 326.39 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-[[4-(difluoromethyl)phenyl]methylamino]but-2-enyl]carbamate is sourced from PubChem (CID 107253306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).