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

C17H22BF4NO2 — CID 171112305

IUPAC1,1,1,5-tetrafluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine
SMILESCC1(C)OB(C(F)=C(CC(N)C(F)(F)F)c2ccccc2)OC1(C)C
InChIInChI=1S/C17H22BF4NO2/c1-15(2)16(3,4)25-18(24-15)14(19)12(10-13(23)17(20,21)22)11-8-6-5-7-9-11/h5-9,13H,10,23H2,1-4H3
InChIKeyCMSMBHQWXMGRIY-UHFFFAOYSA-N
MW359.17 g/mol
LogP4.28
Rot. Bonds4

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

1,1,1,5-tetrafluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine (PubChem CID 171112305) has the molecular formula C17H22BF4NO2 and a molecular weight of 359.17 g/mol. Its IUPAC name is 1,1,1,5-tetrafluoro-4-phenyl-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-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine
PubChem CID171112305
Molecular FormulaC17H22BF4NO2
Molecular Weight359.17 g/mol
Exact Mass359.17
IUPAC Name1,1,1,5-tetrafluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine
SMILESCC1(C)OB(C(F)=C(CC(N)C(F)(F)F)c2ccccc2)OC1(C)C
InChIInChI=1S/C17H22BF4NO2/c1-15(2)16(3,4)25-18(24-15)14(19)12(10-13(23)17(20,21)22)11-8-6-5-7-9-11/h5-9,13H,10,23H2,1-4H3
InChIKeyCMSMBHQWXMGRIY-UHFFFAOYSA-N
XLogP4.28
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 54.28
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-(4-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine
CID 171112325
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
4,4,5,5-tetramethyl-2-(1,3,3,3-tetrafluoro-2-phenylprop-1-enyl)-1,3,2-dioxaborolane
CID 171112040
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
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
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]pyrrolidine-3-carboxylic acid
CID 171112476
2-(2-benzyl-1-fluoro-3-phenylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111964
(3S)-4,4,4-trifluoro-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-one
CID 132938495
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
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

Frequently Asked Questions

What is the IUPAC name of 1,1,1,5-tetrafluoro-4-phenyl-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-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine (CID 171112305) is 1,1,1,5-tetrafluoro-4-phenyl-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-phenyl-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-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine is CC1(C)OB(C(F)=C(CC(N)C(F)(F)F)c2ccccc2)OC1(C)C.
What is the InChIKey of 1,1,1,5-tetrafluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine?
The InChIKey is CMSMBHQWXMGRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BF4NO2/c1-15(2)16(3,4)25-18(24-15)14(19)12(10-13(23)17(20,21)22)11-8-6-5-7-9-11/h5-9,13H,10,23H2,1-4H3.
What are the key properties of 1,1,1,5-tetrafluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine?
1,1,1,5-tetrafluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine has a molecular weight of 359.17 g/mol, XLogP of 4.28, 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-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine is sourced from PubChem (CID 171112305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).