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

C15H19F2NO2 — CID 102027723

IUPACtert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)carbamate
SMILESC=CC(F)(F)C(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C15H19F2NO2/c1-5-15(16,17)12(11-9-7-6-8-10-11)18-13(19)20-14(2,3)4/h5-10,12H,1H2,2-4H3,(H,18,19)
InChIKeyJKSMTVOEAMYVSQ-UHFFFAOYSA-N
MW283.32 g/mol
LogP4.07
Rot. Bonds4

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

tert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)carbamate (PubChem CID 102027723) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is tert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)carbamate
PubChem CID102027723
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Nametert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)carbamate
SMILESC=CC(F)(F)C(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C15H19F2NO2/c1-5-15(16,17)12(11-9-7-6-8-10-11)18-13(19)20-14(2,3)4/h5-10,12H,1H2,2-4H3,(H,18,19)
InChIKeyJKSMTVOEAMYVSQ-UHFFFAOYSA-N
XLogP4.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 54.07
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

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CID 75801
methyl N-benzylcarbamate
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4-Boc-aminomethyl-benzonitrile
CID 10799583
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
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2,2,2-trifluoro-N-(1-phenylethyl)acetamide
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tert-butyl N-((2-methylphenyl)methyl)carbamate
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tert-butyl (3R)-3-phenylpiperazine-1-carboxylate
CID 7015616
2,2,2-trifluoroethyl N-benzylcarbamate
CID 9397960
(S)-tert-Butyl (1-amino-3-phenylpropan-2-yl)carbamate
CID 10422234
tert-butyl N-{[4-(aminomethyl)phenyl]methyl}carbamate
CID 3354775

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)carbamate?
The IUPAC name of tert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)carbamate (CID 102027723) is tert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)carbamate.
What is the SMILES notation for tert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)carbamate?
The canonical SMILES for tert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)carbamate is C=CC(F)(F)C(NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)carbamate?
The InChIKey is JKSMTVOEAMYVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO2/c1-5-15(16,17)12(11-9-7-6-8-10-11)18-13(19)20-14(2,3)4/h5-10,12H,1H2,2-4H3,(H,18,19).
What are the key properties of tert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)carbamate?
tert-butyl N-(2,2-difluoro-1-phenylbut-3-enyl)carbamate has a molecular weight of 283.32 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 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)carbamate is sourced from PubChem (CID 102027723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).