4-bromo-2-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile

C10H9BrF2N2O — CID 106172145

IUPAC4-bromo-2-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NCC(F)(F)CO
InChIInChI=1S/C10H9BrF2N2O/c11-8-2-1-7(4-14)9(3-8)15-5-10(12,13)6-16/h1-3,15-16H,5-6H2
InChIKeyXPEPZCSKYKQBSS-UHFFFAOYSA-N
MW291.10 g/mol
LogP2.36
Rot. Bonds4

About 4-bromo-2-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile

4-bromo-2-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile (PubChem CID 106172145) has the molecular formula C10H9BrF2N2O and a molecular weight of 291.10 g/mol. Its IUPAC name is 4-bromo-2-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile
PubChem CID106172145
Molecular FormulaC10H9BrF2N2O
Molecular Weight291.10 g/mol
Exact Mass289.99
IUPAC Name4-bromo-2-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NCC(F)(F)CO
InChIInChI=1S/C10H9BrF2N2O/c11-8-2-1-7(4-14)9(3-8)15-5-10(12,13)6-16/h1-3,15-16H,5-6H2
InChIKeyXPEPZCSKYKQBSS-UHFFFAOYSA-N
XLogP2.36
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.10
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile?
The IUPAC name of 4-bromo-2-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile (CID 106172145) is 4-bromo-2-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile is N#Cc1ccc(Br)cc1NCC(F)(F)CO.
What is the InChIKey of 4-bromo-2-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile?
The InChIKey is XPEPZCSKYKQBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2N2O/c11-8-2-1-7(4-14)9(3-8)15-5-10(12,13)6-16/h1-3,15-16H,5-6H2.
What are the key properties of 4-bromo-2-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile?
4-bromo-2-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile has a molecular weight of 291.10 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2,2-difluoro-3-hydroxypropyl)amino]benzonitrile is sourced from PubChem (CID 106172145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).