3-[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]propanenitrile

C13H16BrFN2 — CID 54996548

IUPAC3-[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)Cc1cc(Br)ccc1F
InChIInChI=1S/C13H16BrFN2/c1-10(2)17(7-3-6-16)9-11-8-12(14)4-5-13(11)15/h4-5,8,10H,3,7,9H2,1-2H3
InChIKeyPYIIFZMMZGDQLA-UHFFFAOYSA-N
MW299.19 g/mol
LogP3.71
Rot. Bonds5

About 3-[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]propanenitrile

3-[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]propanenitrile (PubChem CID 54996548) has the molecular formula C13H16BrFN2 and a molecular weight of 299.19 g/mol. Its IUPAC name is 3-[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]propanenitrile
PubChem CID54996548
Molecular FormulaC13H16BrFN2
Molecular Weight299.19 g/mol
Exact Mass298.05
IUPAC Name3-[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)Cc1cc(Br)ccc1F
InChIInChI=1S/C13H16BrFN2/c1-10(2)17(7-3-6-16)9-11-8-12(14)4-5-13(11)15/h4-5,8,10H,3,7,9H2,1-2H3
InChIKeyPYIIFZMMZGDQLA-UHFFFAOYSA-N
XLogP3.71
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.19
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]propan-2-amine
CID 80670345
4-[(5-bromo-2-fluorophenyl)methyl-methylamino]butanenitrile
CID 115231860
3-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]propanenitrile
CID 65317902
5-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzonitrile
CID 103758555
3-[(2-chloro-4-fluorophenyl)methyl-propan-2-ylamino]propanenitrile
CID 54996547
4-[[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 43460126
methyl 3-bromo-4-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoate
CID 102767366
3-[[2-(4-bromophenyl)-2-oxoethyl]-propan-2-ylamino]propanenitrile
CID 62036209
2-[2-(5-bromo-2-fluorophenyl)ethylamino]propanenitrile
CID 115130446
3-[2-cyanoethyl(propan-2-yl)amino]propanenitrile
CID 15076035
3-bromo-N-[(2,5-difluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 80680405
methyl 4-[[2-cyanoethyl(propan-2-yl)amino]methyl]-2-fluorobenzoate
CID 103749483

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]propanenitrile (CID 54996548) is 3-[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]propanenitrile is CC(C)N(CCC#N)Cc1cc(Br)ccc1F.
What is the InChIKey of 3-[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]propanenitrile?
The InChIKey is PYIIFZMMZGDQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2/c1-10(2)17(7-3-6-16)9-11-8-12(14)4-5-13(11)15/h4-5,8,10H,3,7,9H2,1-2H3.
What are the key properties of 3-[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]propanenitrile?
3-[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]propanenitrile has a molecular weight of 299.19 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-fluorophenyl)methyl-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 54996548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).