4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-3-fluorobenzonitrile

C15H10BrFN2O2 — CID 52855529

IUPAC4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(NCc2cc(Br)c3c(c2)OCO3)c(F)c1
InChIInChI=1S/C15H10BrFN2O2/c16-11-3-10(5-14-15(11)21-8-20-14)7-19-13-2-1-9(6-18)4-12(13)17/h1-5,19H,7-8H2
InChIKeyWOWHWJARHGLLBR-UHFFFAOYSA-N
MW349.16 g/mol
LogP3.80
Rot. Bonds3

About 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-3-fluorobenzonitrile

4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-3-fluorobenzonitrile (PubChem CID 52855529) has the molecular formula C15H10BrFN2O2 and a molecular weight of 349.16 g/mol. Its IUPAC name is 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-3-fluorobenzonitrile
PubChem CID52855529
Molecular FormulaC15H10BrFN2O2
Molecular Weight349.16 g/mol
Exact Mass347.99
IUPAC Name4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(NCc2cc(Br)c3c(c2)OCO3)c(F)c1
InChIInChI=1S/C15H10BrFN2O2/c16-11-3-10(5-14-15(11)21-8-20-14)7-19-13-2-1-9(6-18)4-12(13)17/h1-5,19H,7-8H2
InChIKeyWOWHWJARHGLLBR-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

2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-6-fluorobenzonitrile
CID 43580238
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-chloro-5-fluoroaniline
CID 107527697
4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline
CID 43347172
2-[4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]phenyl]acetonitrile
CID 43722243
4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile
CID 78916209
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-3-fluoroaniline
CID 43721491
3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pyrazine-2-carbonitrile
CID 133284268
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-fluorobenzonitrile
CID 133385416
4-[(4,5-dibromothiophen-2-yl)methylamino]-3-fluorobenzonitrile
CID 102836936
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dichloroaniline
CID 43326664
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-methoxy-2-methylaniline
CID 62865767

Frequently Asked Questions

What is the IUPAC name of 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-3-fluorobenzonitrile?
The IUPAC name of 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-3-fluorobenzonitrile (CID 52855529) is 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-3-fluorobenzonitrile is N#Cc1ccc(NCc2cc(Br)c3c(c2)OCO3)c(F)c1.
What is the InChIKey of 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-3-fluorobenzonitrile?
The InChIKey is WOWHWJARHGLLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFN2O2/c16-11-3-10(5-14-15(11)21-8-20-14)7-19-13-2-1-9(6-18)4-12(13)17/h1-5,19H,7-8H2.
What are the key properties of 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-3-fluorobenzonitrile?
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-3-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 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-3-fluorobenzonitrile is sourced from PubChem (CID 52855529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).