2-bromo-3-fluoro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile

C13H14BrFN2O — CID 107534098

IUPAC2-bromo-3-fluoro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
SMILESCC1(C)C(O)CC1Nc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C13H14BrFN2O/c1-13(2)9(5-10(13)18)17-8-4-3-7(6-16)11(14)12(8)15/h3-4,9-10,17-18H,5H2,1-2H3
InChIKeyCFFSGOQFMANGMR-UHFFFAOYSA-N
MW313.17 g/mol
LogP3.03
Rot. Bonds2

About 2-bromo-3-fluoro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile

2-bromo-3-fluoro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile (PubChem CID 107534098) has the molecular formula C13H14BrFN2O and a molecular weight of 313.17 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
PubChem CID107534098
Molecular FormulaC13H14BrFN2O
Molecular Weight313.17 g/mol
Exact Mass312.03
IUPAC Name2-bromo-3-fluoro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
SMILESCC1(C)C(O)CC1Nc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C13H14BrFN2O/c1-13(2)9(5-10(13)18)17-8-4-3-7(6-16)11(14)12(8)15/h3-4,9-10,17-18H,5H2,1-2H3
InChIKeyCFFSGOQFMANGMR-UHFFFAOYSA-N
XLogP3.03
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
CID 107276790
2-amino-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
CID 114628586
4-(azetidin-3-ylamino)-2-bromo-3-fluorobenzonitrile
CID 107537713
4-[(2,2-dimethylcyclopropyl)amino]-2,3-difluorobenzonitrile
CID 107933671
3-chloro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile
CID 114629876
2-bromo-3-fluoro-4-[(1-methylpiperidin-3-yl)amino]benzonitrile
CID 107533299
2-bromo-4-[(2,3-dimethylcyclohexyl)amino]-3-fluorobenzonitrile
CID 107533085
3-(2,5-difluoroanilino)-2,2-dimethylcyclobutan-1-ol
CID 112633155
3-[4-bromo-2-(trifluoromethyl)anilino]-2,2-dimethylcyclobutan-1-ol
CID 112633741
2-bromo-3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile
CID 107533700
2,2-dimethyl-3-(2,3,4,5,6-pentafluoroanilino)cyclobutan-1-ol
CID 112634227
2-bromo-3-fluoro-4-(oxan-3-ylamino)benzonitrile
CID 107533681

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile (CID 107534098) is 2-bromo-3-fluoro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile is CC1(C)C(O)CC1Nc1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile?
The InChIKey is CFFSGOQFMANGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O/c1-13(2)9(5-10(13)18)17-8-4-3-7(6-16)11(14)12(8)15/h3-4,9-10,17-18H,5H2,1-2H3.
What are the key properties of 2-bromo-3-fluoro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile?
2-bromo-3-fluoro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile has a molecular weight of 313.17 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]benzonitrile is sourced from PubChem (CID 107534098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).