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

C19H29BFNO2 — CID 53217306

IUPACN-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclohexanamine
SMILESCC1(C)OB(c2cc(CNC3CCCCC3)ccc2F)OC1(C)C
InChIInChI=1S/C19H29BFNO2/c1-18(2)19(3,4)24-20(23-18)16-12-14(10-11-17(16)21)13-22-15-8-6-5-7-9-15/h10-12,15,22H,5-9,13H2,1-4H3
InChIKeyVMNXNNPQSUYOIH-UHFFFAOYSA-N
MW333.26 g/mol
LogP3.55
Rot. Bonds4

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

N-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclohexanamine (PubChem CID 53217306) has the molecular formula C19H29BFNO2 and a molecular weight of 333.26 g/mol. Its IUPAC name is N-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclohexanamine.

Molecular Properties

Compound NameN-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclohexanamine
PubChem CID53217306
Molecular FormulaC19H29BFNO2
Molecular Weight333.26 g/mol
Exact Mass333.23
IUPAC NameN-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclohexanamine
SMILESCC1(C)OB(c2cc(CNC3CCCCC3)ccc2F)OC1(C)C
InChIInChI=1S/C19H29BFNO2/c1-18(2)19(3,4)24-20(23-18)16-12-14(10-11-17(16)21)13-22-15-8-6-5-7-9-15/h10-12,15,22H,5-9,13H2,1-4H3
InChIKeyVMNXNNPQSUYOIH-UHFFFAOYSA-N
XLogP3.55
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclohexanamine?
The IUPAC name of N-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclohexanamine (CID 53217306) is N-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclohexanamine.
What is the SMILES notation for N-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclohexanamine?
The canonical SMILES for N-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclohexanamine is CC1(C)OB(c2cc(CNC3CCCCC3)ccc2F)OC1(C)C.
What is the InChIKey of N-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclohexanamine?
The InChIKey is VMNXNNPQSUYOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BFNO2/c1-18(2)19(3,4)24-20(23-18)16-12-14(10-11-17(16)21)13-22-15-8-6-5-7-9-15/h10-12,15,22H,5-9,13H2,1-4H3.
What are the key properties of N-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclohexanamine?
N-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclohexanamine has a molecular weight of 333.26 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclohexanamine is sourced from PubChem (CID 53217306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).