5-bromo-2-[4-(difluoromethoxy)anilino]benzonitrile

C14H9BrF2N2O — CID 114890441

IUPAC5-bromo-2-[4-(difluoromethoxy)anilino]benzonitrile
SMILESN#Cc1cc(Br)ccc1Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C14H9BrF2N2O/c15-10-1-6-13(9(7-10)8-18)19-11-2-4-12(5-3-11)20-14(16)17/h1-7,14,19H
InChIKeyKPPLQRZQPWEZMR-UHFFFAOYSA-N
MW339.14 g/mol
LogP4.67
Rot. Bonds4

About 5-bromo-2-[4-(difluoromethoxy)anilino]benzonitrile

5-bromo-2-[4-(difluoromethoxy)anilino]benzonitrile (PubChem CID 114890441) has the molecular formula C14H9BrF2N2O and a molecular weight of 339.14 g/mol. Its IUPAC name is 5-bromo-2-[4-(difluoromethoxy)anilino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[4-(difluoromethoxy)anilino]benzonitrile
PubChem CID114890441
Molecular FormulaC14H9BrF2N2O
Molecular Weight339.14 g/mol
Exact Mass337.99
IUPAC Name5-bromo-2-[4-(difluoromethoxy)anilino]benzonitrile
SMILESN#Cc1cc(Br)ccc1Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C14H9BrF2N2O/c15-10-1-6-13(9(7-10)8-18)19-11-2-4-12(5-3-11)20-14(16)17/h1-7,14,19H
InChIKeyKPPLQRZQPWEZMR-UHFFFAOYSA-N
XLogP4.67
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.14
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(difluoromethoxy)anilino]-5-nitrobenzonitrile
CID 9311738
5-bromo-2-[2-(difluoromethoxy)anilino]benzonitrile
CID 114890442
4-[4-(difluoromethoxy)anilino]-2,3-difluorobenzonitrile
CID 107933329
5-bromo-2-(4-methylanilino)benzonitrile
CID 114890405
5-(4-bromo-2-cyanoanilino)-2-fluorobenzonitrile
CID 114890634
4-amino-3-[4-(difluoromethoxy)anilino]benzonitrile
CID 104711485
2-amino-5-(4-bromo-2-cyanoanilino)benzonitrile
CID 82702495
5-bromo-2-(3,4-dimethylanilino)benzonitrile
CID 114890407
5-methyl-2-(4-propan-2-yloxyanilino)benzonitrile
CID 107926997
5-bromo-2-(3-fluoro-4-methoxyanilino)benzonitrile
CID 114890463
2-(3-amino-5-methoxyanilino)-5-bromobenzonitrile
CID 82702337
5-bromo-2-[4-methyl-3-(trifluoromethyl)anilino]benzonitrile
CID 114890599

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(difluoromethoxy)anilino]benzonitrile?
The IUPAC name of 5-bromo-2-[4-(difluoromethoxy)anilino]benzonitrile (CID 114890441) is 5-bromo-2-[4-(difluoromethoxy)anilino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[4-(difluoromethoxy)anilino]benzonitrile?
The canonical SMILES for 5-bromo-2-[4-(difluoromethoxy)anilino]benzonitrile is N#Cc1cc(Br)ccc1Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 5-bromo-2-[4-(difluoromethoxy)anilino]benzonitrile?
The InChIKey is KPPLQRZQPWEZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2O/c15-10-1-6-13(9(7-10)8-18)19-11-2-4-12(5-3-11)20-14(16)17/h1-7,14,19H.
What are the key properties of 5-bromo-2-[4-(difluoromethoxy)anilino]benzonitrile?
5-bromo-2-[4-(difluoromethoxy)anilino]benzonitrile has a molecular weight of 339.14 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(difluoromethoxy)anilino]benzonitrile is sourced from PubChem (CID 114890441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).