4-bromo-3-chloro-2-fluoro-6-(oxan-4-ylamino)benzonitrile

C12H11BrClFN2O — CID 155716146

IUPAC4-bromo-3-chloro-2-fluoro-6-(oxan-4-ylamino)benzonitrile
SMILESN#Cc1c(NC2CCOCC2)cc(Br)c(Cl)c1F
InChIInChI=1S/C12H11BrClFN2O/c13-9-5-10(8(6-16)12(15)11(9)14)17-7-1-3-18-4-2-7/h5,7,17H,1-4H2
InChIKeyPJOLLJQAFALKJN-UHFFFAOYSA-N
MW333.59 g/mol
LogP3.70
Rot. Bonds2

About 4-bromo-3-chloro-2-fluoro-6-(oxan-4-ylamino)benzonitrile

4-bromo-3-chloro-2-fluoro-6-(oxan-4-ylamino)benzonitrile (PubChem CID 155716146) has the molecular formula C12H11BrClFN2O and a molecular weight of 333.59 g/mol. Its IUPAC name is 4-bromo-3-chloro-2-fluoro-6-(oxan-4-ylamino)benzonitrile.

Molecular Properties

Compound Name4-bromo-3-chloro-2-fluoro-6-(oxan-4-ylamino)benzonitrile
PubChem CID155716146
Molecular FormulaC12H11BrClFN2O
Molecular Weight333.59 g/mol
Exact Mass331.97
IUPAC Name4-bromo-3-chloro-2-fluoro-6-(oxan-4-ylamino)benzonitrile
SMILESN#Cc1c(NC2CCOCC2)cc(Br)c(Cl)c1F
InChIInChI=1S/C12H11BrClFN2O/c13-9-5-10(8(6-16)12(15)11(9)14)17-7-1-3-18-4-2-7/h5,7,17H,1-4H2
InChIKeyPJOLLJQAFALKJN-UHFFFAOYSA-N
XLogP3.70
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.59
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-3-(oxan-4-ylamino)pyridine-2-carbonitrile
CID 67016705
N-(2,3,5-trifluorophenyl)oxan-4-amine
CID 62810329
N-(5-bromo-4-fluoro-2-methylphenyl)oxepan-4-amine
CID 103271856
2-bromo-5-(oxan-4-ylamino)benzonitrile
CID 162343078
N-(2-bromo-5-chloro-4-methylphenyl)oxepan-4-amine
CID 113445409
N-(2-bromophenyl)oxan-4-amine;hydrochloride
CID 146049754
4-methyl-2-(oxan-4-ylamino)benzonitrile
CID 62309333
N-(5-bromo-2-chlorophenyl)oxepan-4-amine
CID 65079704
N-(2-bromo-4-fluorophenyl)oxolan-3-amine
CID 63331950
N-(2-bromo-5-fluorophenyl)oxolan-3-amine
CID 107633205
6-bromo-2-fluoro-3-[(3S)-oxolan-3-yl]oxybenzonitrile;sulfane
CID 163664518
N-(2-fluorophenyl)oxan-4-amine
CID 43608428

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-2-fluoro-6-(oxan-4-ylamino)benzonitrile?
The IUPAC name of 4-bromo-3-chloro-2-fluoro-6-(oxan-4-ylamino)benzonitrile (CID 155716146) is 4-bromo-3-chloro-2-fluoro-6-(oxan-4-ylamino)benzonitrile.
What is the SMILES notation for 4-bromo-3-chloro-2-fluoro-6-(oxan-4-ylamino)benzonitrile?
The canonical SMILES for 4-bromo-3-chloro-2-fluoro-6-(oxan-4-ylamino)benzonitrile is N#Cc1c(NC2CCOCC2)cc(Br)c(Cl)c1F.
What is the InChIKey of 4-bromo-3-chloro-2-fluoro-6-(oxan-4-ylamino)benzonitrile?
The InChIKey is PJOLLJQAFALKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClFN2O/c13-9-5-10(8(6-16)12(15)11(9)14)17-7-1-3-18-4-2-7/h5,7,17H,1-4H2.
What are the key properties of 4-bromo-3-chloro-2-fluoro-6-(oxan-4-ylamino)benzonitrile?
4-bromo-3-chloro-2-fluoro-6-(oxan-4-ylamino)benzonitrile has a molecular weight of 333.59 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-2-fluoro-6-(oxan-4-ylamino)benzonitrile is sourced from PubChem (CID 155716146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).