2-[(3-bromo-2,6-difluorophenyl)methylamino]-3-methoxybenzonitrile

C15H11BrF2N2O — CID 106263819

IUPAC2-[(3-bromo-2,6-difluorophenyl)methylamino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1NCc1c(F)ccc(Br)c1F
InChIInChI=1S/C15H11BrF2N2O/c1-21-13-4-2-3-9(7-19)15(13)20-8-10-12(17)6-5-11(16)14(10)18/h2-6,20H,8H2,1H3
InChIKeyGJTOWIRCGOMFBU-UHFFFAOYSA-N
MW353.17 g/mol
LogP4.22
Rot. Bonds4

About 2-[(3-bromo-2,6-difluorophenyl)methylamino]-3-methoxybenzonitrile

2-[(3-bromo-2,6-difluorophenyl)methylamino]-3-methoxybenzonitrile (PubChem CID 106263819) has the molecular formula C15H11BrF2N2O and a molecular weight of 353.17 g/mol. Its IUPAC name is 2-[(3-bromo-2,6-difluorophenyl)methylamino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(3-bromo-2,6-difluorophenyl)methylamino]-3-methoxybenzonitrile
PubChem CID106263819
Molecular FormulaC15H11BrF2N2O
Molecular Weight353.17 g/mol
Exact Mass352.00
IUPAC Name2-[(3-bromo-2,6-difluorophenyl)methylamino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1NCc1c(F)ccc(Br)c1F
InChIInChI=1S/C15H11BrF2N2O/c1-21-13-4-2-3-9(7-19)15(13)20-8-10-12(17)6-5-11(16)14(10)18/h2-6,20H,8H2,1H3
InChIKeyGJTOWIRCGOMFBU-UHFFFAOYSA-N
XLogP4.22
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2-bromo-4-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107467448
2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile
CID 107741174
2-[(3,4-difluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107466691
2-[(4-fluoro-3-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 107466922
2-[(3-bromofuran-2-yl)methylamino]-3-methoxybenzonitrile
CID 107467156
2-[(4-cyano-2-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107467415
2-[(3-chlorophenyl)methylamino]-3-methoxybenzonitrile
CID 107467002
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 106263207
2-(but-2-ynylamino)-3-methoxybenzonitrile
CID 107467432
3-methoxy-2-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile
CID 107467080
2-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 107466891
2-(2-hydroxybutylamino)-3-methoxybenzonitrile
CID 107467370

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methylamino]-3-methoxybenzonitrile?
The IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methylamino]-3-methoxybenzonitrile (CID 106263819) is 2-[(3-bromo-2,6-difluorophenyl)methylamino]-3-methoxybenzonitrile.
What is the SMILES notation for 2-[(3-bromo-2,6-difluorophenyl)methylamino]-3-methoxybenzonitrile?
The canonical SMILES for 2-[(3-bromo-2,6-difluorophenyl)methylamino]-3-methoxybenzonitrile is COc1cccc(C#N)c1NCc1c(F)ccc(Br)c1F.
What is the InChIKey of 2-[(3-bromo-2,6-difluorophenyl)methylamino]-3-methoxybenzonitrile?
The InChIKey is GJTOWIRCGOMFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N2O/c1-21-13-4-2-3-9(7-19)15(13)20-8-10-12(17)6-5-11(16)14(10)18/h2-6,20H,8H2,1H3.
What are the key properties of 2-[(3-bromo-2,6-difluorophenyl)methylamino]-3-methoxybenzonitrile?
2-[(3-bromo-2,6-difluorophenyl)methylamino]-3-methoxybenzonitrile has a molecular weight of 353.17 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,6-difluorophenyl)methylamino]-3-methoxybenzonitrile is sourced from PubChem (CID 106263819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).