5-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]pentanenitrile

C13H15BrF2N2O — CID 119115180

IUPAC5-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]pentanenitrile
SMILESN#CCCCCNCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C13H15BrF2N2O/c14-11-4-5-12(19-13(15)16)10(8-11)9-18-7-3-1-2-6-17/h4-5,8,13,18H,1-3,7,9H2
InChIKeyJHXPLJPZQFEINU-UHFFFAOYSA-N
MW333.18 g/mol
LogP3.83
Rot. Bonds8

About 5-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]pentanenitrile

5-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]pentanenitrile (PubChem CID 119115180) has the molecular formula C13H15BrF2N2O and a molecular weight of 333.18 g/mol. Its IUPAC name is 5-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]pentanenitrile.

Molecular Properties

Compound Name5-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]pentanenitrile
PubChem CID119115180
Molecular FormulaC13H15BrF2N2O
Molecular Weight333.18 g/mol
Exact Mass332.03
IUPAC Name5-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]pentanenitrile
SMILESN#CCCCCNCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C13H15BrF2N2O/c14-11-4-5-12(19-13(15)16)10(8-11)9-18-7-3-1-2-6-17/h4-5,8,13,18H,1-3,7,9H2
InChIKeyJHXPLJPZQFEINU-UHFFFAOYSA-N
XLogP3.83
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 43220482
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methoxypentan-1-amine
CID 103631883
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-methoxyethanamine
CID 43220291
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyrrolidin-1-ylethanamine
CID 43221984
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 82686505
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103952831
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-bromophenyl)methanamine
CID 61401345
4-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]oxan-4-ol
CID 78928486
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-cyclopentylmethanamine
CID 43432520
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyridin-2-ylethanamine
CID 43220642
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62844304
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 103744520

Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]pentanenitrile?
The IUPAC name of 5-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]pentanenitrile (CID 119115180) is 5-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]pentanenitrile.
What is the SMILES notation for 5-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]pentanenitrile?
The canonical SMILES for 5-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]pentanenitrile is N#CCCCCNCc1cc(Br)ccc1OC(F)F.
What is the InChIKey of 5-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]pentanenitrile?
The InChIKey is JHXPLJPZQFEINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2N2O/c14-11-4-5-12(19-13(15)16)10(8-11)9-18-7-3-1-2-6-17/h4-5,8,13,18H,1-3,7,9H2.
What are the key properties of 5-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]pentanenitrile?
5-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]pentanenitrile has a molecular weight of 333.18 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]pentanenitrile is sourced from PubChem (CID 119115180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).