4-bromo-2-[1-(2-fluorophenyl)ethylamino]benzonitrile

C15H12BrFN2 — CID 114901600

IUPAC4-bromo-2-[1-(2-fluorophenyl)ethylamino]benzonitrile
SMILESCC(Nc1cc(Br)ccc1C#N)c1ccccc1F
InChIInChI=1S/C15H12BrFN2/c1-10(13-4-2-3-5-14(13)17)19-15-8-12(16)7-6-11(15)9-18/h2-8,10,19H,1H3
InChIKeyJLRIHRXUKZVGTR-UHFFFAOYSA-N
MW319.18 g/mol
LogP4.63
Rot. Bonds3

About 4-bromo-2-[1-(2-fluorophenyl)ethylamino]benzonitrile

4-bromo-2-[1-(2-fluorophenyl)ethylamino]benzonitrile (PubChem CID 114901600) has the molecular formula C15H12BrFN2 and a molecular weight of 319.18 g/mol. Its IUPAC name is 4-bromo-2-[1-(2-fluorophenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[1-(2-fluorophenyl)ethylamino]benzonitrile
PubChem CID114901600
Molecular FormulaC15H12BrFN2
Molecular Weight319.18 g/mol
Exact Mass318.02
IUPAC Name4-bromo-2-[1-(2-fluorophenyl)ethylamino]benzonitrile
SMILESCC(Nc1cc(Br)ccc1C#N)c1ccccc1F
InChIInChI=1S/C15H12BrFN2/c1-10(13-4-2-3-5-14(13)17)19-15-8-12(16)7-6-11(15)9-18/h2-8,10,19H,1H3
InChIKeyJLRIHRXUKZVGTR-UHFFFAOYSA-N
XLogP4.63
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-[1-(2-fluorophenyl)ethylamino]benzonitrile
CID 82708478
4-bromo-2-[1-(4-bromo-2-fluorophenyl)ethylamino]benzonitrile
CID 107797536
4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile
CID 114901598
5-bromo-N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-fluoroaniline
CID 82963196
4-bromo-2-(1,1-difluoropropan-2-ylamino)benzonitrile
CID 107797548
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-iodoaniline
CID 82962732
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-propan-2-ylaniline
CID 82961349
4-bromo-2-(butan-2-ylamino)benzonitrile
CID 114901241
2-fluoro-N-[1-(2-fluorophenyl)ethyl]aniline
CID 43194893
2-[1-(2-aminophenyl)ethylamino]-4-methylbenzonitrile
CID 62308355
4-bromo-2-(1-cyanopropan-2-ylamino)benzonitrile
CID 107798003
5-bromo-4-fluoro-N-[1-(2-fluorophenyl)ethyl]-2-methylaniline
CID 107591660

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-(2-fluorophenyl)ethylamino]benzonitrile?
The IUPAC name of 4-bromo-2-[1-(2-fluorophenyl)ethylamino]benzonitrile (CID 114901600) is 4-bromo-2-[1-(2-fluorophenyl)ethylamino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[1-(2-fluorophenyl)ethylamino]benzonitrile?
The canonical SMILES for 4-bromo-2-[1-(2-fluorophenyl)ethylamino]benzonitrile is CC(Nc1cc(Br)ccc1C#N)c1ccccc1F.
What is the InChIKey of 4-bromo-2-[1-(2-fluorophenyl)ethylamino]benzonitrile?
The InChIKey is JLRIHRXUKZVGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2/c1-10(13-4-2-3-5-14(13)17)19-15-8-12(16)7-6-11(15)9-18/h2-8,10,19H,1H3.
What are the key properties of 4-bromo-2-[1-(2-fluorophenyl)ethylamino]benzonitrile?
4-bromo-2-[1-(2-fluorophenyl)ethylamino]benzonitrile has a molecular weight of 319.18 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-(2-fluorophenyl)ethylamino]benzonitrile is sourced from PubChem (CID 114901600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).