tert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)-N-prop-2-enylcarbamate

C18H23F2NO2 — CID 134832253

IUPACtert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)C(c1ccccc1)C(F)(F)C=C
InChIInChI=1S/C18H23F2NO2/c1-6-13-21(16(22)23-17(3,4)5)15(18(19,20)7-2)14-11-9-8-10-12-14/h6-12,15H,1-2,13H2,3-5H3
InChIKeyHGVSHBABXHLALD-UHFFFAOYSA-N
MW323.38 g/mol
LogP4.97
Rot. Bonds6

About tert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)-N-prop-2-enylcarbamate

tert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)-N-prop-2-enylcarbamate (PubChem CID 134832253) has the molecular formula C18H23F2NO2 and a molecular weight of 323.38 g/mol. Its IUPAC name is tert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)-N-prop-2-enylcarbamate
PubChem CID134832253
Molecular FormulaC18H23F2NO2
Molecular Weight323.38 g/mol
Exact Mass323.17
IUPAC Nametert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)C(c1ccccc1)C(F)(F)C=C
InChIInChI=1S/C18H23F2NO2/c1-6-13-21(16(22)23-17(3,4)5)15(18(19,20)7-2)14-11-9-8-10-12-14/h6-12,15H,1-2,13H2,3-5H3
InChIKeyHGVSHBABXHLALD-UHFFFAOYSA-N
XLogP4.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Tert-butyl N-benzyl-N-(2-hydroxyethyl)carbamate
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Ethyl-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
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3-(Dimethylamino)butyl benzyl(methyl)carbamate
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Acetamide, N-ethyl-N-(1-phenylethyl)-
CID 48102
tert-butyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2,6-diethylpiperidine-1-carboxylate
CID 137659550
ethyl N-benzyl-N-(trifluoromethyl)carbamate
CID 162659460
ethyl N-benzhydryl-N-methylcarbamate
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CID 103645810

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)-N-prop-2-enylcarbamate (CID 134832253) is tert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)-N-prop-2-enylcarbamate is C=CCN(C(=O)OC(C)(C)C)C(c1ccccc1)C(F)(F)C=C.
What is the InChIKey of tert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)-N-prop-2-enylcarbamate?
The InChIKey is HGVSHBABXHLALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO2/c1-6-13-21(16(22)23-17(3,4)5)15(18(19,20)7-2)14-11-9-8-10-12-14/h6-12,15H,1-2,13H2,3-5H3.
What are the key properties of tert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)-N-prop-2-enylcarbamate?
tert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)-N-prop-2-enylcarbamate has a molecular weight of 323.38 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)-N-prop-2-enylcarbamate is sourced from PubChem (CID 134832253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).