1,1,1,5-tetrafluoro-4-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine

C18H24BF4NO2 — CID 171112325

IUPAC1,1,1,5-tetrafluoro-4-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine
SMILESCc1ccc(C(CC(N)C(F)(F)F)=C(F)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C18H24BF4NO2/c1-11-6-8-12(9-7-11)13(10-14(24)18(21,22)23)15(20)19-25-16(2,3)17(4,5)26-19/h6-9,14H,10,24H2,1-5H3
InChIKeyOUFSTRVTIFOFCD-UHFFFAOYSA-N
MW373.20 g/mol
LogP4.59
Rot. Bonds4

About 1,1,1,5-tetrafluoro-4-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine

1,1,1,5-tetrafluoro-4-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine (PubChem CID 171112325) has the molecular formula C18H24BF4NO2 and a molecular weight of 373.20 g/mol. Its IUPAC name is 1,1,1,5-tetrafluoro-4-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine.

Molecular Properties

Compound Name1,1,1,5-tetrafluoro-4-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine
PubChem CID171112325
Molecular FormulaC18H24BF4NO2
Molecular Weight373.20 g/mol
Exact Mass373.18
IUPAC Name1,1,1,5-tetrafluoro-4-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine
SMILESCc1ccc(C(CC(N)C(F)(F)F)=C(F)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C18H24BF4NO2/c1-11-6-8-12(9-7-11)13(10-14(24)18(21,22)23)15(20)19-25-16(2,3)17(4,5)26-19/h6-9,14H,10,24H2,1-5H3
InChIKeyOUFSTRVTIFOFCD-UHFFFAOYSA-N
XLogP4.59
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,5-tetrafluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine
CID 171112305
1,1,1,5-tetrafluoro-4-(4-propoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine
CID 171112327
2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111920
1-[2-(4-chlorophenyl)-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]azetidin-3-amine
CID 171112430
2-[2-(4-tert-butylphenyl)-5-chloro-1-fluoropent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112038
5-fluoro-4-(4-propan-2-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoic acid
CID 171114615
2-[2-(4-bromophenyl)-1-fluoro-4-propan-2-yloxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112845
2-[1-fluoro-4-phenoxy-2-[4-(trifluoromethoxy)phenyl]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113170
1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidin-4-ol
CID 171112563
4,4,5,5-tetramethyl-2-[1,3,3-trifluoro-2-(4-methoxyphenyl)but-1-enyl]-1,3,2-dioxaborolane
CID 171114104
2-(1-fluoro-4-methoxy-2-thiophen-3-ylbut-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113275
1-[3-fluoro-2-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrrolidin-3-ol
CID 171112567

Frequently Asked Questions

What is the IUPAC name of 1,1,1,5-tetrafluoro-4-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine?
The IUPAC name of 1,1,1,5-tetrafluoro-4-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine (CID 171112325) is 1,1,1,5-tetrafluoro-4-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine.
What is the SMILES notation for 1,1,1,5-tetrafluoro-4-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine?
The canonical SMILES for 1,1,1,5-tetrafluoro-4-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine is Cc1ccc(C(CC(N)C(F)(F)F)=C(F)B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 1,1,1,5-tetrafluoro-4-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine?
The InChIKey is OUFSTRVTIFOFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BF4NO2/c1-11-6-8-12(9-7-11)13(10-14(24)18(21,22)23)15(20)19-25-16(2,3)17(4,5)26-19/h6-9,14H,10,24H2,1-5H3.
What are the key properties of 1,1,1,5-tetrafluoro-4-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine?
1,1,1,5-tetrafluoro-4-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine has a molecular weight of 373.20 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,5-tetrafluoro-4-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine is sourced from PubChem (CID 171112325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).