4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzonitrile

C13H6BrF3N2 — CID 81283463

IUPAC4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(Nc2ccc(F)cc2Br)c(F)c1
InChIInChI=1S/C13H6BrF3N2/c14-9-5-8(15)1-2-12(9)19-13-10(16)3-7(6-18)4-11(13)17/h1-5,19H
InChIKeyQOAJXAOBBFPUOJ-UHFFFAOYSA-N
MW327.10 g/mol
LogP4.48
Rot. Bonds2

About 4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzonitrile

4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzonitrile (PubChem CID 81283463) has the molecular formula C13H6BrF3N2 and a molecular weight of 327.10 g/mol. Its IUPAC name is 4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzonitrile
PubChem CID81283463
Molecular FormulaC13H6BrF3N2
Molecular Weight327.10 g/mol
Exact Mass325.97
IUPAC Name4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(Nc2ccc(F)cc2Br)c(F)c1
InChIInChI=1S/C13H6BrF3N2/c14-9-5-8(15)1-2-12(9)19-13-10(16)3-7(6-18)4-11(13)17/h1-5,19H
InChIKeyQOAJXAOBBFPUOJ-UHFFFAOYSA-N
XLogP4.48
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.10
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Phenylamino-benzonitrile
CID 9964342
3-Bromo-4-(methylamino)benzonitrile
CID 59007281
4,4'-Iminobisbenzonitrile
CID 98852
4-Anilino-2,5,6-trifluoro-benzene-1,3-dicarbonitrile
CID 13656196
4-[(5-Bromo-2-fluorophenyl)methylamino]benzonitrile
CID 28475821
4-(((3-Bromophenyl)amino)methyl)-3-fluorobenzonitrile
CID 28581246
2-Bromo-N-[3-(trifluoromethyl)phenyl]aniline
CID 13052759
4-((4-Fluorophenyl)amino)benzonitrile
CID 28411201
2-(4-Bromoanilino)-3,3-difluoro-2-phenylpropanenitrile
CID 141259879
4-Anilino-2,3,5,6-tetrafluorobenzonitrile
CID 21731998
3-Bromo-4-((3-(trifluoromethyl)bicyclo[1.1.1]pentan-1-yl)amino)benzonitrile
CID 167313170
2-N-(2-bromophenyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 177699065

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzonitrile?
The IUPAC name of 4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzonitrile (CID 81283463) is 4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzonitrile?
The canonical SMILES for 4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzonitrile is N#Cc1cc(F)c(Nc2ccc(F)cc2Br)c(F)c1.
What is the InChIKey of 4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzonitrile?
The InChIKey is QOAJXAOBBFPUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF3N2/c14-9-5-8(15)1-2-12(9)19-13-10(16)3-7(6-18)4-11(13)17/h1-5,19H.
What are the key properties of 4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzonitrile?
4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzonitrile has a molecular weight of 327.10 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-fluoroanilino)-3,5-difluorobenzonitrile is sourced from PubChem (CID 81283463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).