2-[[3,5-bis(trifluoromethyl)phenyl]methyl]prop-2-enyl tert-butyl carbonate

C17H18F6O3 — CID 145453104

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]methyl]prop-2-enyl tert-butyl carbonate
SMILESC=C(COC(=O)OC(C)(C)C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H18F6O3/c1-10(9-25-14(24)26-15(2,3)4)5-11-6-12(16(18,19)20)8-13(7-11)17(21,22)23/h6-8H,1,5,9H2,2-4H3
InChIKeyJLVVHASSJDEXNC-UHFFFAOYSA-N
MW384.32 g/mol
LogP5.77
Rot. Bonds4

About 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]prop-2-enyl tert-butyl carbonate

2-[[3,5-bis(trifluoromethyl)phenyl]methyl]prop-2-enyl tert-butyl carbonate (PubChem CID 145453104) has the molecular formula C17H18F6O3 and a molecular weight of 384.32 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]prop-2-enyl tert-butyl carbonate.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl]prop-2-enyl tert-butyl carbonate
PubChem CID145453104
Molecular FormulaC17H18F6O3
Molecular Weight384.32 g/mol
Exact Mass384.12
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]methyl]prop-2-enyl tert-butyl carbonate
SMILESC=C(COC(=O)OC(C)(C)C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H18F6O3/c1-10(9-25-14(24)26-15(2,3)4)5-11-6-12(16(18,19)20)8-13(7-11)17(21,22)23/h6-8H,1,5,9H2,2-4H3
InChIKeyJLVVHASSJDEXNC-UHFFFAOYSA-N
XLogP5.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.32
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 5-phenylpent-1-en-3-yl carbonate
CID 101251056
1,1,1,3,3,3-hexafluoropropan-2-yl [(3S)-5-phenylpent-1-en-3-yl] carbonate
CID 134889184
1,1,1,3,3,3-hexafluoropropan-2-yl [(2S)-1-phenylbut-3-en-2-yl] carbonate
CID 134889506
1-(4,4-Diethoxy-1,1-difluorobutyl)-3-(trifluoromethyl)benzene
CID 134960944
1-(4,4-Diethoxybutyl)-3,5-bis(trifluoromethyl)benzene
CID 135061838
Tert-butyl (2-((perfluorophenyl)methyl)allyl) carbonate
CID 145453077
Tert-butyl (2-(2,4,6-trifluorobenzyl)allyl) carbonate
CID 145453084
Methyl 5-phenylpent-1-en-3-yl carbonate
CID 71360684
(2-Phenylcyclohexen-1-yl) prop-2-enyl carbonate
CID 101553173
Cinnamic acid, 3-trifluoromethyl-, 2-octyl ester
CID 5375557
[(E)-3-[1-(1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratriacontafluorohenicosan-11-yloxy)ethoxy]prop-1-enyl]benzene
CID 15444951
1,1,1,3,3,3-Hexafluoropropan-2-yl 1-phenylbut-3-en-2-yl carbonate
CID 101251053

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]prop-2-enyl tert-butyl carbonate?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]prop-2-enyl tert-butyl carbonate (CID 145453104) is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]prop-2-enyl tert-butyl carbonate.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]prop-2-enyl tert-butyl carbonate?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]prop-2-enyl tert-butyl carbonate is C=C(COC(=O)OC(C)(C)C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]prop-2-enyl tert-butyl carbonate?
The InChIKey is JLVVHASSJDEXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6O3/c1-10(9-25-14(24)26-15(2,3)4)5-11-6-12(16(18,19)20)8-13(7-11)17(21,22)23/h6-8H,1,5,9H2,2-4H3.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]prop-2-enyl tert-butyl carbonate?
2-[[3,5-bis(trifluoromethyl)phenyl]methyl]prop-2-enyl tert-butyl carbonate has a molecular weight of 384.32 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]prop-2-enyl tert-butyl carbonate is sourced from PubChem (CID 145453104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).