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

C12H14BrFN2O — CID 107537406

IUPAC2-bromo-3-fluoro-4-(2-hydroxypentylamino)benzonitrile
SMILESCCCC(O)CNc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C12H14BrFN2O/c1-2-3-9(17)7-16-10-5-4-8(6-15)11(13)12(10)14/h4-5,9,16-17H,2-3,7H2,1H3
InChIKeyFZHZBINWTPXRIZ-UHFFFAOYSA-N
MW301.16 g/mol
LogP3.03
Rot. Bonds5

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

2-bromo-3-fluoro-4-(2-hydroxypentylamino)benzonitrile (PubChem CID 107537406) has the molecular formula C12H14BrFN2O and a molecular weight of 301.16 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(2-hydroxypentylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(2-hydroxypentylamino)benzonitrile
PubChem CID107537406
Molecular FormulaC12H14BrFN2O
Molecular Weight301.16 g/mol
Exact Mass300.03
IUPAC Name2-bromo-3-fluoro-4-(2-hydroxypentylamino)benzonitrile
SMILESCCCC(O)CNc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C12H14BrFN2O/c1-2-3-9(17)7-16-10-5-4-8(6-15)11(13)12(10)14/h4-5,9,16-17H,2-3,7H2,1H3
InChIKeyFZHZBINWTPXRIZ-UHFFFAOYSA-N
XLogP3.03
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-3-fluoro-4-(hexan-2-ylamino)benzonitrile
CID 107533575
2-(3-bromo-4-cyano-2-fluoroanilino)-N-ethylacetamide
CID 107533252
3-(3-bromo-4-cyano-2-fluoroanilino)-N-propylpropanamide
CID 107533532
2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile
CID 107532980
2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid
CID 107532791
3-(2-hydroxypentylamino)pyridine-4-carbonitrile
CID 115883782
3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide
CID 107533528
4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile
CID 107535774
4-(1-aminobutan-2-ylamino)-2-bromo-3-fluorobenzonitrile
CID 107537696
2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile
CID 107534022
3-(3-bromo-4-cyano-2-fluoroanilino)-2-methylbutanoic acid
CID 107532933
2-bromo-3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile
CID 107533700

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(2-hydroxypentylamino)benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-(2-hydroxypentylamino)benzonitrile (CID 107537406) is 2-bromo-3-fluoro-4-(2-hydroxypentylamino)benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-(2-hydroxypentylamino)benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-(2-hydroxypentylamino)benzonitrile is CCCC(O)CNc1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-(2-hydroxypentylamino)benzonitrile?
The InChIKey is FZHZBINWTPXRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O/c1-2-3-9(17)7-16-10-5-4-8(6-15)11(13)12(10)14/h4-5,9,16-17H,2-3,7H2,1H3.
What are the key properties of 2-bromo-3-fluoro-4-(2-hydroxypentylamino)benzonitrile?
2-bromo-3-fluoro-4-(2-hydroxypentylamino)benzonitrile has a molecular weight of 301.16 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(2-hydroxypentylamino)benzonitrile is sourced from PubChem (CID 107537406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).