3-bromo-4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzonitrile

C16H14BrFN2O — CID 43722799

IUPAC3-bromo-4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzonitrile
SMILESCOc1ccc(C(C)Nc2ccc(C#N)cc2Br)cc1F
InChIInChI=1S/C16H14BrFN2O/c1-10(12-4-6-16(21-2)14(18)8-12)20-15-5-3-11(9-19)7-13(15)17/h3-8,10,20H,1-2H3
InChIKeyOLECLDTUWCUQIT-UHFFFAOYSA-N
MW349.20 g/mol
LogP4.64
Rot. Bonds4

About 3-bromo-4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzonitrile

3-bromo-4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzonitrile (PubChem CID 43722799) has the molecular formula C16H14BrFN2O and a molecular weight of 349.20 g/mol. Its IUPAC name is 3-bromo-4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzonitrile
PubChem CID43722799
Molecular FormulaC16H14BrFN2O
Molecular Weight349.20 g/mol
Exact Mass348.03
IUPAC Name3-bromo-4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzonitrile
SMILESCOc1ccc(C(C)Nc2ccc(C#N)cc2Br)cc1F
InChIInChI=1S/C16H14BrFN2O/c1-10(12-4-6-16(21-2)14(18)8-12)20-15-5-3-11(9-19)7-13(15)17/h3-8,10,20H,1-2H3
InChIKeyOLECLDTUWCUQIT-UHFFFAOYSA-N
XLogP4.64
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-nitrobenzonitrile
CID 18200046
2-bromo-6-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
CID 107597790
2-bromo-4-chloro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]aniline
CID 83075597
3-fluoro-4-[[(1S)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]amino]benzonitrile
CID 94824324
ethane;4-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzonitrile
CID 143144080
4-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylaniline
CID 43195979
2,4-dibromo-N-[1-(3,4-difluorophenyl)ethyl]-5-methoxyaniline
CID 103411093
3-bromo-4-[1-(4-nitrophenyl)ethylamino]benzonitrile
CID 43722663
4-bromo-2,6-difluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
CID 65469450
4-bromo-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-fluoroaniline
CID 43759736
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,3,4-trifluoroaniline
CID 43759521
4-(2-amino-4-fluoro-5-methoxyanilino)-3-bromobenzonitrile
CID 107787234

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzonitrile (CID 43722799) is 3-bromo-4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzonitrile is COc1ccc(C(C)Nc2ccc(C#N)cc2Br)cc1F.
What is the InChIKey of 3-bromo-4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzonitrile?
The InChIKey is OLECLDTUWCUQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O/c1-10(12-4-6-16(21-2)14(18)8-12)20-15-5-3-11(9-19)7-13(15)17/h3-8,10,20H,1-2H3.
What are the key properties of 3-bromo-4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzonitrile?
3-bromo-4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzonitrile has a molecular weight of 349.20 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzonitrile is sourced from PubChem (CID 43722799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).