4-[(2-bromoprop-2-enylamino)methyl]-3,5-difluorobenzonitrile

C11H9BrF2N2 — CID 107038923

IUPAC4-[(2-bromoprop-2-enylamino)methyl]-3,5-difluorobenzonitrile
SMILESC=C(Br)CNCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C11H9BrF2N2/c1-7(12)5-16-6-9-10(13)2-8(4-15)3-11(9)14/h2-3,16H,1,5-6H2
InChIKeyFRXGORFKNAWGPR-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.83
Rot. Bonds4

About 4-[(2-bromoprop-2-enylamino)methyl]-3,5-difluorobenzonitrile

4-[(2-bromoprop-2-enylamino)methyl]-3,5-difluorobenzonitrile (PubChem CID 107038923) has the molecular formula C11H9BrF2N2 and a molecular weight of 287.11 g/mol. Its IUPAC name is 4-[(2-bromoprop-2-enylamino)methyl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(2-bromoprop-2-enylamino)methyl]-3,5-difluorobenzonitrile
PubChem CID107038923
Molecular FormulaC11H9BrF2N2
Molecular Weight287.11 g/mol
Exact Mass285.99
IUPAC Name4-[(2-bromoprop-2-enylamino)methyl]-3,5-difluorobenzonitrile
SMILESC=C(Br)CNCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C11H9BrF2N2/c1-7(12)5-16-6-9-10(13)2-8(4-15)3-11(9)14/h2-3,16H,1,5-6H2
InChIKeyFRXGORFKNAWGPR-UHFFFAOYSA-N
XLogP2.83
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-cyano-2,6-difluorophenyl)methylamino]-N-cyclopropylacetamide
CID 107037842
4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile
CID 107037851
3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile
CID 107037434
3,5-difluoro-4-[[(1-hydroxycycloheptyl)methylamino]methyl]benzonitrile
CID 107038514
4-[[2-(2,2-difluoroethoxy)ethylamino]methyl]-3,5-difluorobenzonitrile
CID 107166910
2-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethoxy]acetamide
CID 106235036
3,5-difluoro-4-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]benzonitrile
CID 107038407
3,5-difluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile
CID 107038590
3,5-difluoro-4-[[(3-hydroxycyclohexyl)amino]methyl]benzonitrile
CID 107037997
4-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]-3,5-difluorobenzonitrile
CID 107166852
3,5-difluoro-4-[(thiolan-3-ylmethylamino)methyl]benzonitrile
CID 107295415
3-[2-[(4-cyano-2,6-difluorophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 107038837

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromoprop-2-enylamino)methyl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[(2-bromoprop-2-enylamino)methyl]-3,5-difluorobenzonitrile (CID 107038923) is 4-[(2-bromoprop-2-enylamino)methyl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[(2-bromoprop-2-enylamino)methyl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[(2-bromoprop-2-enylamino)methyl]-3,5-difluorobenzonitrile is C=C(Br)CNCc1c(F)cc(C#N)cc1F.
What is the InChIKey of 4-[(2-bromoprop-2-enylamino)methyl]-3,5-difluorobenzonitrile?
The InChIKey is FRXGORFKNAWGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2N2/c1-7(12)5-16-6-9-10(13)2-8(4-15)3-11(9)14/h2-3,16H,1,5-6H2.
What are the key properties of 4-[(2-bromoprop-2-enylamino)methyl]-3,5-difluorobenzonitrile?
4-[(2-bromoprop-2-enylamino)methyl]-3,5-difluorobenzonitrile has a molecular weight of 287.11 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromoprop-2-enylamino)methyl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 107038923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).