(4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide

C17H25BF3NO3S — CID 153425139

IUPAC(4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide
SMILESCC(C[C@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(F)(F)F)S(N)=O
InChIInChI=1S/C17H25BF3NO3S/c1-11(26(22)23)10-14(17(19,20)21)12-6-8-13(9-7-12)18-24-15(2,3)16(4,5)25-18/h6-9,11,14H,10,22H2,1-5H3/t11?,14-,26?/m1/s1
InChIKeyMDIMWYWBZLQLJH-RYFODTHPSA-N
MW391.26 g/mol
LogP3.03
Rot. Bonds5

About (4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide

(4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide (PubChem CID 153425139) has the molecular formula C17H25BF3NO3S and a molecular weight of 391.26 g/mol. Its IUPAC name is (4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide.

Molecular Properties

Compound Name(4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide
PubChem CID153425139
Molecular FormulaC17H25BF3NO3S
Molecular Weight391.26 g/mol
Exact Mass391.16
IUPAC Name(4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide
SMILESCC(C[C@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(F)(F)F)S(N)=O
InChIInChI=1S/C17H25BF3NO3S/c1-11(26(22)23)10-14(17(19,20)21)12-6-8-13(9-7-12)18-24-15(2,3)16(4,5)25-18/h6-9,11,14H,10,22H2,1-5H3/t11?,14-,26?/m1/s1
InChIKeyMDIMWYWBZLQLJH-RYFODTHPSA-N
XLogP3.03
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 53.03
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

(4S)-4-[1-(2,2-dimethylpropyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-yl]-5,5,5-trifluoropentane-2-sulfinamide
CID 169304623
(S)-2-methyl-N-[(1R)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]propane-2-sulfinamide
CID 142754376
(2S)-2-amino-4-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pentanamide
CID 67298367
2-[4-[bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175003958
4-ethyl-4,5,5-trimethyl-2-[4-(1,1,1-trifluoropropan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 162685531
ethyl (2R)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 124636495
4,4,5,5-tetramethyl-2-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 123347336
(1S)-2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
CID 99773336
2-[4-(1-isocyanoethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123638678
4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborolane
CID 156643582
ethyl (2R)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]pentanoate
CID 68776630
phenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 174108740

Frequently Asked Questions

What is the IUPAC name of (4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide?
The IUPAC name of (4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide (CID 153425139) is (4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide.
What is the SMILES notation for (4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide?
The canonical SMILES for (4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide is CC(C[C@H](c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(F)(F)F)S(N)=O.
What is the InChIKey of (4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide?
The InChIKey is MDIMWYWBZLQLJH-RYFODTHPSA-N. The full InChI is InChI=1S/C17H25BF3NO3S/c1-11(26(22)23)10-14(17(19,20)21)12-6-8-13(9-7-12)18-24-15(2,3)16(4,5)25-18/h6-9,11,14H,10,22H2,1-5H3/t11?,14-,26?/m1/s1.
What are the key properties of (4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide?
(4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide has a molecular weight of 391.26 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5,5-trifluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentane-2-sulfinamide is sourced from PubChem (CID 153425139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).