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

C20H28BF4NO3 — CID 171112327

IUPAC1,1,1,5-tetrafluoro-4-(4-propoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine
SMILESCCCOc1ccc(C(CC(N)C(F)(F)F)=C(F)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C20H28BF4NO3/c1-6-11-27-14-9-7-13(8-10-14)15(12-16(26)20(23,24)25)17(22)21-28-18(2,3)19(4,5)29-21/h7-10,16H,6,11-12,26H2,1-5H3
InChIKeyFAPVELKVQIIKEU-UHFFFAOYSA-N
MW417.25 g/mol
LogP5.07
Rot. Bonds7

About 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

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 (PubChem CID 171112327) has the molecular formula C20H28BF4NO3 and a molecular weight of 417.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,1,5-tetrafluoro-4-(4-propoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine
PubChem CID171112327
Molecular FormulaC20H28BF4NO3
Molecular Weight417.25 g/mol
Exact Mass417.21
IUPAC Name1,1,1,5-tetrafluoro-4-(4-propoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine
SMILESCCCOc1ccc(C(CC(N)C(F)(F)F)=C(F)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C20H28BF4NO3/c1-6-11-27-14-9-7-13(8-10-14)15(12-16(26)20(23,24)25)17(22)21-28-18(2,3)19(4,5)29-21/h7-10,16H,6,11-12,26H2,1-5H3
InChIKeyFAPVELKVQIIKEU-UHFFFAOYSA-N
XLogP5.07
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.25
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
2-[1-fluoro-4-phenoxy-2-[4-(trifluoromethoxy)phenyl]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113170
2,2,2-trifluoro-1-(4-propoxyphenyl)ethanamine
CID 63896619
2-[2-(4-bromophenyl)-1-fluoro-4-propan-2-yloxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112845
4,4,5,5-tetramethyl-2-[1,3,3-trifluoro-2-(4-methoxyphenyl)but-1-enyl]-1,3,2-dioxaborolane
CID 171114104
2-[2-(4-tert-butylphenyl)-5-chloro-1-fluoropent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112038
3-(4-propoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815892
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-(2-chloro-6-fluorophenyl)-1-fluoro-4-phenoxybut-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113116
4-(4-propoxyphenyl)benzamide
CID 23771495
4-propoxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 103726392
(1R)-3-(4-fluorophenoxy)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-amine
CID 168920234

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOc1ccc(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-propoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine?
The InChIKey is FAPVELKVQIIKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BF4NO3/c1-6-11-27-14-9-7-13(8-10-14)15(12-16(26)20(23,24)25)17(22)21-28-18(2,3)19(4,5)29-21/h7-10,16H,6,11-12,26H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 417.25 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171112327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).