2-bromo-3-fluoro-4-(4-methoxyanilino)benzonitrile

C14H10BrFN2O — CID 107532976

IUPAC2-bromo-3-fluoro-4-(4-methoxyanilino)benzonitrile
SMILESCOc1ccc(Nc2ccc(C#N)c(Br)c2F)cc1
InChIInChI=1S/C14H10BrFN2O/c1-19-11-5-3-10(4-6-11)18-12-7-2-9(8-17)13(15)14(12)16/h2-7,18H,1H3
InChIKeyKAVYPTJKLHIPRE-UHFFFAOYSA-N
MW321.15 g/mol
LogP4.21
Rot. Bonds3

About 2-bromo-3-fluoro-4-(4-methoxyanilino)benzonitrile

2-bromo-3-fluoro-4-(4-methoxyanilino)benzonitrile (PubChem CID 107532976) has the molecular formula C14H10BrFN2O and a molecular weight of 321.15 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(4-methoxyanilino)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(4-methoxyanilino)benzonitrile
PubChem CID107532976
Molecular FormulaC14H10BrFN2O
Molecular Weight321.15 g/mol
Exact Mass320.00
IUPAC Name2-bromo-3-fluoro-4-(4-methoxyanilino)benzonitrile
SMILESCOc1ccc(Nc2ccc(C#N)c(Br)c2F)cc1
InChIInChI=1S/C14H10BrFN2O/c1-19-11-5-3-10(4-6-11)18-12-7-2-9(8-17)13(15)14(12)16/h2-7,18H,1H3
InChIKeyKAVYPTJKLHIPRE-UHFFFAOYSA-N
XLogP4.21
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.15
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-fluoro-4-(4-methylsulfonylanilino)benzonitrile
CID 107533146
2-bromo-4-(4-butylanilino)-3-fluorobenzonitrile
CID 107533222
4-(4-bromoanilino)-2,3-difluorobenzonitrile
CID 107933239
2-bromo-4-(4-bromo-2-fluoroanilino)-3-fluorobenzonitrile
CID 107533046
4-[4-(difluoromethoxy)anilino]-2,3-difluorobenzonitrile
CID 107933329
2-bromo-4-(4-bromo-2-ethylanilino)-3-fluorobenzonitrile
CID 107533888
2-bromo-3-fluoro-4-[(2-methyl-3-pyridinyl)amino]benzonitrile
CID 107533809
2-bromo-4-(3-chloro-2-methylanilino)-3-fluorobenzonitrile
CID 107533030
2-(3,5-difluoroanilino)-4-methoxybenzonitrile
CID 81300164
2-amino-3-(4-methoxyanilino)benzonitrile
CID 104716194
2-bromo-4-(2,6-dichloroanilino)-3-fluorobenzonitrile
CID 107533775
2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzonitrile
CID 107635251

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(4-methoxyanilino)benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-(4-methoxyanilino)benzonitrile (CID 107532976) is 2-bromo-3-fluoro-4-(4-methoxyanilino)benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-(4-methoxyanilino)benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-(4-methoxyanilino)benzonitrile is COc1ccc(Nc2ccc(C#N)c(Br)c2F)cc1.
What is the InChIKey of 2-bromo-3-fluoro-4-(4-methoxyanilino)benzonitrile?
The InChIKey is KAVYPTJKLHIPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O/c1-19-11-5-3-10(4-6-11)18-12-7-2-9(8-17)13(15)14(12)16/h2-7,18H,1H3.
What are the key properties of 2-bromo-3-fluoro-4-(4-methoxyanilino)benzonitrile?
2-bromo-3-fluoro-4-(4-methoxyanilino)benzonitrile has a molecular weight of 321.15 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(4-methoxyanilino)benzonitrile is sourced from PubChem (CID 107532976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).