N-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]aniline

C21H27BFNO2 — CID 138973987

IUPACN-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]aniline
SMILESCC1(C)OB(c2cc(F)cc(CCCNc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C21H27BFNO2/c1-20(2)21(3,4)26-22(25-20)17-13-16(14-18(23)15-17)9-8-12-24-19-10-6-5-7-11-19/h5-7,10-11,13-15,24H,8-9,12H2,1-4H3
InChIKeyMDIVPMGRKABSNF-UHFFFAOYSA-N
MW355.26 g/mol
LogP4.17
Rot. Bonds6

About N-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]aniline

N-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]aniline (PubChem CID 138973987) has the molecular formula C21H27BFNO2 and a molecular weight of 355.26 g/mol. Its IUPAC name is N-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]aniline.

Molecular Properties

Compound NameN-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]aniline
PubChem CID138973987
Molecular FormulaC21H27BFNO2
Molecular Weight355.26 g/mol
Exact Mass355.21
IUPAC NameN-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]aniline
SMILESCC1(C)OB(c2cc(F)cc(CCCNc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C21H27BFNO2/c1-20(2)21(3,4)26-22(25-20)17-13-16(14-18(23)15-17)9-8-12-24-19-10-6-5-7-11-19/h5-7,10-11,13-15,24H,8-9,12H2,1-4H3
InChIKeyMDIVPMGRKABSNF-UHFFFAOYSA-N
XLogP4.17
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine
CID 17750277
N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 57362342
[3-[(4-Methylanilino)methyl]phenyl]boronic acid
CID 42609714
4-fluoro-N-(1-phenylbut-3-enyl)aniline
CID 478548
N-(4-Fluorophenyl)-alpha-phenethylamine
CID 569525
N-[1-(4-fluorophenyl)ethyl]aniline
CID 11378913
N-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 11957892
(4-(Phenylaminomethyl)phenyl)-boronic acid pinacol ester
CID 17750276
5-(Tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoline
CID 118703452
N-[1-(2-fluorophenyl)but-3-enyl]aniline
CID 4711992
N-[1-(4-fluorophenyl)but-3-enyl]aniline
CID 11694404
N-benzyl-4-fluoro-2-prop-2-enylaniline
CID 12153755

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]aniline?
The IUPAC name of N-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]aniline (CID 138973987) is N-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]aniline.
What is the SMILES notation for N-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]aniline?
The canonical SMILES for N-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]aniline is CC1(C)OB(c2cc(F)cc(CCCNc3ccccc3)c2)OC1(C)C.
What is the InChIKey of N-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]aniline?
The InChIKey is MDIVPMGRKABSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BFNO2/c1-20(2)21(3,4)26-22(25-20)17-13-16(14-18(23)15-17)9-8-12-24-19-10-6-5-7-11-19/h5-7,10-11,13-15,24H,8-9,12H2,1-4H3.
What are the key properties of N-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]aniline?
N-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]aniline has a molecular weight of 355.26 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]aniline is sourced from PubChem (CID 138973987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).