3-(4-bromo-2-fluoroanilino)pentanenitrile

C11H12BrFN2 — CID 43175166

IUPAC3-(4-bromo-2-fluoroanilino)pentanenitrile
SMILESCCC(CC#N)Nc1ccc(Br)cc1F
InChIInChI=1S/C11H12BrFN2/c1-2-9(5-6-14)15-11-4-3-8(12)7-10(11)13/h3-4,7,9,15H,2,5H2,1H3
InChIKeyGJBUUAUNSIYLTQ-UHFFFAOYSA-N
MW271.13 g/mol
LogP3.69
Rot. Bonds4

About 3-(4-bromo-2-fluoroanilino)pentanenitrile

3-(4-bromo-2-fluoroanilino)pentanenitrile (PubChem CID 43175166) has the molecular formula C11H12BrFN2 and a molecular weight of 271.13 g/mol. Its IUPAC name is 3-(4-bromo-2-fluoroanilino)pentanenitrile.

Molecular Properties

Compound Name3-(4-bromo-2-fluoroanilino)pentanenitrile
PubChem CID43175166
Molecular FormulaC11H12BrFN2
Molecular Weight271.13 g/mol
Exact Mass270.02
IUPAC Name3-(4-bromo-2-fluoroanilino)pentanenitrile
SMILESCCC(CC#N)Nc1ccc(Br)cc1F
InChIInChI=1S/C11H12BrFN2/c1-2-9(5-6-14)15-11-4-3-8(12)7-10(11)13/h3-4,7,9,15H,2,5H2,1H3
InChIKeyGJBUUAUNSIYLTQ-UHFFFAOYSA-N
XLogP3.69
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.13
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-bromo-2-chloroanilino)pentanenitrile
CID 62915038
4-bromo-2-fluoro-N-heptan-4-ylaniline
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3-(4-bromoanilino)pentanenitrile
CID 43368613
3-(2,5-difluoro-4-methylanilino)pentanenitrile
CID 103585766
4-bromo-N-(1-cyanobutan-2-yl)-2-fluorobenzenesulfonamide
CID 116527511
5-bromo-2-(1-hydroxybutan-2-ylamino)benzonitrile
CID 114893688
4-bromo-2-fluoro-N-nonan-2-ylaniline
CID 63419505
3-(2,4,5-trichloroanilino)pentanenitrile
CID 43368249
3-(2,6-dibromoanilino)pentanenitrile
CID 107599042
4-[1-(4-bromo-2-fluoroanilino)propyl]phenol
CID 43192625
3-[(5-bromo-2-hydroxyphenyl)methylamino]pentanenitrile
CID 104695396
2-[1-(4-bromo-2-fluoroanilino)propyl]phenol
CID 43192631

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluoroanilino)pentanenitrile?
The IUPAC name of 3-(4-bromo-2-fluoroanilino)pentanenitrile (CID 43175166) is 3-(4-bromo-2-fluoroanilino)pentanenitrile.
What is the SMILES notation for 3-(4-bromo-2-fluoroanilino)pentanenitrile?
The canonical SMILES for 3-(4-bromo-2-fluoroanilino)pentanenitrile is CCC(CC#N)Nc1ccc(Br)cc1F.
What is the InChIKey of 3-(4-bromo-2-fluoroanilino)pentanenitrile?
The InChIKey is GJBUUAUNSIYLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2/c1-2-9(5-6-14)15-11-4-3-8(12)7-10(11)13/h3-4,7,9,15H,2,5H2,1H3.
What are the key properties of 3-(4-bromo-2-fluoroanilino)pentanenitrile?
3-(4-bromo-2-fluoroanilino)pentanenitrile has a molecular weight of 271.13 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluoroanilino)pentanenitrile is sourced from PubChem (CID 43175166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).