3-bromo-5-(2,2-difluoroethylamino)benzonitrile

C9H7BrF2N2 — CID 102817004

IUPAC3-bromo-5-(2,2-difluoroethylamino)benzonitrile
SMILESN#Cc1cc(Br)cc(NCC(F)F)c1
InChIInChI=1S/C9H7BrF2N2/c10-7-1-6(4-13)2-8(3-7)14-5-9(11)12/h1-3,9,14H,5H2
InChIKeyDFYDRHHNCOAQTL-UHFFFAOYSA-N
MW261.07 g/mol
LogP3.00
Rot. Bonds3

About 3-bromo-5-(2,2-difluoroethylamino)benzonitrile

3-bromo-5-(2,2-difluoroethylamino)benzonitrile (PubChem CID 102817004) has the molecular formula C9H7BrF2N2 and a molecular weight of 261.07 g/mol. Its IUPAC name is 3-bromo-5-(2,2-difluoroethylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(2,2-difluoroethylamino)benzonitrile
PubChem CID102817004
Molecular FormulaC9H7BrF2N2
Molecular Weight261.07 g/mol
Exact Mass259.98
IUPAC Name3-bromo-5-(2,2-difluoroethylamino)benzonitrile
SMILESN#Cc1cc(Br)cc(NCC(F)F)c1
InChIInChI=1S/C9H7BrF2N2/c10-7-1-6(4-13)2-8(3-7)14-5-9(11)12/h1-3,9,14H,5H2
InChIKeyDFYDRHHNCOAQTL-UHFFFAOYSA-N
XLogP3.00
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-(2,3-dimethoxypropylamino)benzonitrile
CID 114100205
3-(2,2-difluoroethylamino)benzonitrile
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CID 102817312
3-bromo-5-(2-methoxyethylamino)benzonitrile
CID 68773351
3-bromo-5-[(3-hydroxy-4-methoxybutyl)amino]benzonitrile
CID 114163749
3-bromo-5-(1,2-oxazol-5-ylmethylamino)benzonitrile
CID 106417718
3-bromo-5-[[(E)-pent-3-enyl]amino]benzonitrile
CID 102817309
3-(3-bromo-5-cyanoanilino)propane-1-sulfonamide
CID 102816035
3-bromo-5-(4-methylsulfanylbutylamino)benzonitrile
CID 102817397
3-bromo-5-(2-cyclopentylethylamino)benzonitrile
CID 102815486
3-bromo-5-[2-(4-hydroxyphenyl)ethylamino]benzonitrile
CID 102815529
3-(3-bromo-5-cyanoanilino)-2,2-dimethylpropanamide
CID 114167366

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,2-difluoroethylamino)benzonitrile?
The IUPAC name of 3-bromo-5-(2,2-difluoroethylamino)benzonitrile (CID 102817004) is 3-bromo-5-(2,2-difluoroethylamino)benzonitrile.
What is the SMILES notation for 3-bromo-5-(2,2-difluoroethylamino)benzonitrile?
The canonical SMILES for 3-bromo-5-(2,2-difluoroethylamino)benzonitrile is N#Cc1cc(Br)cc(NCC(F)F)c1.
What is the InChIKey of 3-bromo-5-(2,2-difluoroethylamino)benzonitrile?
The InChIKey is DFYDRHHNCOAQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2N2/c10-7-1-6(4-13)2-8(3-7)14-5-9(11)12/h1-3,9,14H,5H2.
What are the key properties of 3-bromo-5-(2,2-difluoroethylamino)benzonitrile?
3-bromo-5-(2,2-difluoroethylamino)benzonitrile has a molecular weight of 261.07 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2,2-difluoroethylamino)benzonitrile is sourced from PubChem (CID 102817004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).