3-amino-2,2-difluoro-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide

C15H21BF2N2O3 — CID 59321175

IUPAC3-amino-2,2-difluoro-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
SMILESCC1(C)OB(c2cccc(NC(=O)C(F)(F)CN)c2)OC1(C)C
InChIInChI=1S/C15H21BF2N2O3/c1-13(2)14(3,4)23-16(22-13)10-6-5-7-11(8-10)20-12(21)15(17,18)9-19/h5-8H,9,19H2,1-4H3,(H,20,21)
InChIKeyUUMCSYFCPVIAQE-UHFFFAOYSA-N
MW326.15 g/mol
LogP1.52
Rot. Bonds4

About 3-amino-2,2-difluoro-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide

3-amino-2,2-difluoro-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide (PubChem CID 59321175) has the molecular formula C15H21BF2N2O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is 3-amino-2,2-difluoro-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-amino-2,2-difluoro-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
PubChem CID59321175
Molecular FormulaC15H21BF2N2O3
Molecular Weight326.15 g/mol
Exact Mass326.16
IUPAC Name3-amino-2,2-difluoro-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
SMILESCC1(C)OB(c2cccc(NC(=O)C(F)(F)CN)c2)OC1(C)C
InChIInChI=1S/C15H21BF2N2O3/c1-13(2)14(3,4)23-16(22-13)10-6-5-7-11(8-10)20-12(21)15(17,18)9-19/h5-8H,9,19H2,1-4H3,(H,20,21)
InChIKeyUUMCSYFCPVIAQE-UHFFFAOYSA-N
XLogP1.52
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide
CID 177477440
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydroxylamine
CID 59321108
3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutane-1-carboxamide
CID 164652384
3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
CID 139592753
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxamide
CID 164648639
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetohydrazide
CID 66524077
methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]benzoate
CID 156594455
1-cyclobutyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 154814934
5-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-3-carboxamide
CID 140927802
tert-butyl N-ethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]carbamate
CID 90391075
[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamic acid
CID 123676254
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 2773206

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,2-difluoro-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide?
The IUPAC name of 3-amino-2,2-difluoro-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide (CID 59321175) is 3-amino-2,2-difluoro-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide.
What is the SMILES notation for 3-amino-2,2-difluoro-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide?
The canonical SMILES for 3-amino-2,2-difluoro-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide is CC1(C)OB(c2cccc(NC(=O)C(F)(F)CN)c2)OC1(C)C.
What is the InChIKey of 3-amino-2,2-difluoro-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide?
The InChIKey is UUMCSYFCPVIAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BF2N2O3/c1-13(2)14(3,4)23-16(22-13)10-6-5-7-11(8-10)20-12(21)15(17,18)9-19/h5-8H,9,19H2,1-4H3,(H,20,21).
What are the key properties of 3-amino-2,2-difluoro-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide?
3-amino-2,2-difluoro-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide has a molecular weight of 326.15 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,2-difluoro-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide is sourced from PubChem (CID 59321175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).