4-bromo-2-(2,2-difluoroethylamino)benzonitrile

C9H7BrF2N2 — CID 87423979

IUPAC4-bromo-2-(2,2-difluoroethylamino)benzonitrile
SMILESN#Cc1ccc(Br)cc1NCC(F)F
InChIInChI=1S/C9H7BrF2N2/c10-7-2-1-6(4-13)8(3-7)14-5-9(11)12/h1-3,9,14H,5H2
InChIKeySSYMDVHEUMQNJR-UHFFFAOYSA-N
MW261.07 g/mol
LogP3.00
Rot. Bonds3

About 4-bromo-2-(2,2-difluoroethylamino)benzonitrile

4-bromo-2-(2,2-difluoroethylamino)benzonitrile (PubChem CID 87423979) has the molecular formula C9H7BrF2N2 and a molecular weight of 261.07 g/mol. Its IUPAC name is 4-bromo-2-(2,2-difluoroethylamino)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(2,2-difluoroethylamino)benzonitrile
PubChem CID87423979
Molecular FormulaC9H7BrF2N2
Molecular Weight261.07 g/mol
Exact Mass259.98
IUPAC Name4-bromo-2-(2,2-difluoroethylamino)benzonitrile
SMILESN#Cc1ccc(Br)cc1NCC(F)F
InChIInChI=1S/C9H7BrF2N2/c10-7-2-1-6(4-13)8(3-7)14-5-9(11)12/h1-3,9,14H,5H2
InChIKeySSYMDVHEUMQNJR-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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2,2-difluoroethylamino)benzonitrile?
The IUPAC name of 4-bromo-2-(2,2-difluoroethylamino)benzonitrile (CID 87423979) is 4-bromo-2-(2,2-difluoroethylamino)benzonitrile.
What is the SMILES notation for 4-bromo-2-(2,2-difluoroethylamino)benzonitrile?
The canonical SMILES for 4-bromo-2-(2,2-difluoroethylamino)benzonitrile is N#Cc1ccc(Br)cc1NCC(F)F.
What is the InChIKey of 4-bromo-2-(2,2-difluoroethylamino)benzonitrile?
The InChIKey is SSYMDVHEUMQNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2N2/c10-7-2-1-6(4-13)8(3-7)14-5-9(11)12/h1-3,9,14H,5H2.
What are the key properties of 4-bromo-2-(2,2-difluoroethylamino)benzonitrile?
4-bromo-2-(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 4-bromo-2-(2,2-difluoroethylamino)benzonitrile is sourced from PubChem (CID 87423979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).