2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-6-fluorobenzonitrile

C15H10BrFN2O2 — CID 43580238

IUPAC2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1NCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C15H10BrFN2O2/c16-11-4-9(5-14-15(11)21-8-20-14)7-19-13-3-1-2-12(17)10(13)6-18/h1-5,19H,7-8H2
InChIKeyYZMIEFQYBVFTFT-UHFFFAOYSA-N
MW349.16 g/mol
LogP3.80
Rot. Bonds3

About 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-6-fluorobenzonitrile

2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-6-fluorobenzonitrile (PubChem CID 43580238) has the molecular formula C15H10BrFN2O2 and a molecular weight of 349.16 g/mol. Its IUPAC name is 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-6-fluorobenzonitrile
PubChem CID43580238
Molecular FormulaC15H10BrFN2O2
Molecular Weight349.16 g/mol
Exact Mass347.99
IUPAC Name2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1NCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C15H10BrFN2O2/c16-11-4-9(5-14-15(11)21-8-20-14)7-19-13-3-1-2-12(17)10(13)6-18/h1-5,19H,7-8H2
InChIKeyYZMIEFQYBVFTFT-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

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Related Compounds

4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-3-fluorobenzonitrile
CID 52855529
5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline
CID 43555204
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dichloroaniline
CID 43326664
2-[(4-bromo-3-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 78982287
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-fluoroaniline
CID 107527697
2-[(4-bromo-2-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 43580240
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-fluorobenzonitrile
CID 43580194
2-[4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]phenyl]acetonitrile
CID 43722243
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethoxyaniline
CID 43143807
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1H-indazol-7-amine
CID 43730935
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1H-indazol-4-amine
CID 60932500
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline
CID 43326606

Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-6-fluorobenzonitrile?
The IUPAC name of 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-6-fluorobenzonitrile (CID 43580238) is 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-6-fluorobenzonitrile is N#Cc1c(F)cccc1NCc1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-6-fluorobenzonitrile?
The InChIKey is YZMIEFQYBVFTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFN2O2/c16-11-4-9(5-14-15(11)21-8-20-14)7-19-13-3-1-2-12(17)10(13)6-18/h1-5,19H,7-8H2.
What are the key properties of 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-6-fluorobenzonitrile?
2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-6-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 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-6-fluorobenzonitrile is sourced from PubChem (CID 43580238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).