5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-fluorobenzonitrile

C15H10BrFN2O2 — CID 62317150

IUPAC5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-fluorobenzonitrile
SMILESN#Cc1cc(NCc2cc3c(cc2Br)OCO3)ccc1F
InChIInChI=1S/C15H10BrFN2O2/c16-12-5-15-14(20-8-21-15)4-10(12)7-19-11-1-2-13(17)9(3-11)6-18/h1-5,19H,7-8H2
InChIKeyJFCIIWWKPIQGBH-UHFFFAOYSA-N
MW349.16 g/mol
LogP3.80
Rot. Bonds3

About 5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-fluorobenzonitrile

5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-fluorobenzonitrile (PubChem CID 62317150) has the molecular formula C15H10BrFN2O2 and a molecular weight of 349.16 g/mol. Its IUPAC name is 5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-fluorobenzonitrile
PubChem CID62317150
Molecular FormulaC15H10BrFN2O2
Molecular Weight349.16 g/mol
Exact Mass347.99
IUPAC Name5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-fluorobenzonitrile
SMILESN#Cc1cc(NCc2cc3c(cc2Br)OCO3)ccc1F
InChIInChI=1S/C15H10BrFN2O2/c16-12-5-15-14(20-8-21-15)4-10(12)7-19-11-1-2-13(17)9(3-11)6-18/h1-5,19H,7-8H2
InChIKeyJFCIIWWKPIQGBH-UHFFFAOYSA-N
XLogP3.80
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4,5-trifluoroaniline
CID 62809320
2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 62318189
5-[(2-cyclopropylphenyl)methylamino]-2-fluorobenzonitrile
CID 79979673
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-chloro-2-fluoroaniline
CID 43393710
N-[(2-bromo-5-chlorophenyl)methyl]-1,3-benzodioxol-5-amine
CID 66161040
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 43393583
6-bromo-1,3-benzodioxole-5-carbonitrile
CID 2764398
5-[(4-bromo-3-methylphenyl)methylamino]-2-fluorobenzonitrile
CID 66473027
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoro-5-methylaniline
CID 79054369
5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylphenol
CID 107700357
5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-fluorobenzonitrile
CID 103756683
4-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,6-difluoroaniline
CID 65469458

Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-fluorobenzonitrile?
The IUPAC name of 5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-fluorobenzonitrile (CID 62317150) is 5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-fluorobenzonitrile is N#Cc1cc(NCc2cc3c(cc2Br)OCO3)ccc1F.
What is the InChIKey of 5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-fluorobenzonitrile?
The InChIKey is JFCIIWWKPIQGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFN2O2/c16-12-5-15-14(20-8-21-15)4-10(12)7-19-11-1-2-13(17)9(3-11)6-18/h1-5,19H,7-8H2.
What are the key properties of 5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-fluorobenzonitrile?
5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-fluorobenzonitrile has a molecular weight of 349.16 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-fluorobenzonitrile is sourced from PubChem (CID 62317150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).