tert-butyl N-[1-(4-bromophenyl)-2,2-difluorobut-3-enyl]carbamate

C15H18BrF2NO2 — CID 25178274

IUPACtert-butyl N-[1-(4-bromophenyl)-2,2-difluorobut-3-enyl]carbamate
SMILESC=CC(F)(F)C(NC(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C15H18BrF2NO2/c1-5-15(17,18)12(10-6-8-11(16)9-7-10)19-13(20)21-14(2,3)4/h5-9,12H,1H2,2-4H3,(H,19,20)
InChIKeyCXXDXHOPWBWJNU-UHFFFAOYSA-N
MW362.21 g/mol
LogP4.84
Rot. Bonds4

About tert-butyl N-[1-(4-bromophenyl)-2,2-difluorobut-3-enyl]carbamate

tert-butyl N-[1-(4-bromophenyl)-2,2-difluorobut-3-enyl]carbamate (PubChem CID 25178274) has the molecular formula C15H18BrF2NO2 and a molecular weight of 362.21 g/mol. Its IUPAC name is tert-butyl N-[1-(4-bromophenyl)-2,2-difluorobut-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-bromophenyl)-2,2-difluorobut-3-enyl]carbamate
PubChem CID25178274
Molecular FormulaC15H18BrF2NO2
Molecular Weight362.21 g/mol
Exact Mass361.05
IUPAC Nametert-butyl N-[1-(4-bromophenyl)-2,2-difluorobut-3-enyl]carbamate
SMILESC=CC(F)(F)C(NC(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C15H18BrF2NO2/c1-5-15(17,18)12(10-6-8-11(16)9-7-10)19-13(20)21-14(2,3)4/h5-9,12H,1H2,2-4H3,(H,19,20)
InChIKeyCXXDXHOPWBWJNU-UHFFFAOYSA-N
XLogP4.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
methyl (2S)-2-[(R)-(4-bromophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-chloro-3-oxobutanoate
CID 134835900
tert-butyl N-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate
CID 170565111
tert-butyl N-[(S)-(4-bromophenyl)-[(Z)-prop-1-enoxy]methyl]carbamate
CID 139123161
tert-butyl N-[(1R)-1-(4-bromophenyl)-2-(dimethylamino)-2-oxoethyl]carbamate
CID 153436928
methyl (E,2S,3S)-3-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
CID 11625436
(3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 121412414
tert-butyl N-[(1R,3S)-3-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]cyclohexyl]carbamate
CID 118034056
(3R)-3-(4-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 125458102
(2R)-3-(4-bromophenyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 67986802
methyl 2-(4-bromophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 169115192

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-bromophenyl)-2,2-difluorobut-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-bromophenyl)-2,2-difluorobut-3-enyl]carbamate (CID 25178274) is tert-butyl N-[1-(4-bromophenyl)-2,2-difluorobut-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-bromophenyl)-2,2-difluorobut-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-bromophenyl)-2,2-difluorobut-3-enyl]carbamate is C=CC(F)(F)C(NC(=O)OC(C)(C)C)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[1-(4-bromophenyl)-2,2-difluorobut-3-enyl]carbamate?
The InChIKey is CXXDXHOPWBWJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2NO2/c1-5-15(17,18)12(10-6-8-11(16)9-7-10)19-13(20)21-14(2,3)4/h5-9,12H,1H2,2-4H3,(H,19,20).
What are the key properties of tert-butyl N-[1-(4-bromophenyl)-2,2-difluorobut-3-enyl]carbamate?
tert-butyl N-[1-(4-bromophenyl)-2,2-difluorobut-3-enyl]carbamate has a molecular weight of 362.21 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-bromophenyl)-2,2-difluorobut-3-enyl]carbamate is sourced from PubChem (CID 25178274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).