2-bromo-3-fluoro-4-(2-methylbut-3-yn-2-ylamino)benzonitrile

C12H10BrFN2 — CID 107533718

IUPAC2-bromo-3-fluoro-4-(2-methylbut-3-yn-2-ylamino)benzonitrile
SMILESC#CC(C)(C)Nc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C12H10BrFN2/c1-4-12(2,3)16-9-6-5-8(7-15)10(13)11(9)14/h1,5-6,16H,2-3H3
InChIKeyDSPMOLOUYIJPKC-UHFFFAOYSA-N
MW281.13 g/mol
LogP3.28
Rot. Bonds2

About 2-bromo-3-fluoro-4-(2-methylbut-3-yn-2-ylamino)benzonitrile

2-bromo-3-fluoro-4-(2-methylbut-3-yn-2-ylamino)benzonitrile (PubChem CID 107533718) has the molecular formula C12H10BrFN2 and a molecular weight of 281.13 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(2-methylbut-3-yn-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(2-methylbut-3-yn-2-ylamino)benzonitrile
PubChem CID107533718
Molecular FormulaC12H10BrFN2
Molecular Weight281.13 g/mol
Exact Mass280.00
IUPAC Name2-bromo-3-fluoro-4-(2-methylbut-3-yn-2-ylamino)benzonitrile
SMILESC#CC(C)(C)Nc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C12H10BrFN2/c1-4-12(2,3)16-9-6-5-8(7-15)10(13)11(9)14/h1,5-6,16H,2-3H3
InChIKeyDSPMOLOUYIJPKC-UHFFFAOYSA-N
XLogP3.28
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.13
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile
CID 107532980
2-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-fluorobenzonitrile
CID 107849539
2-bromo-4-(2,6-dichloroanilino)-3-fluorobenzonitrile
CID 107533775
2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile
CID 106213525
2-bromo-4-(3-chloro-2-methylanilino)-3-fluorobenzonitrile
CID 107533030
2-bromo-4-(2,6-diethylanilino)-3-fluorobenzonitrile
CID 107533023
2-bromo-3-fluoro-4-(piperidin-1-ylamino)benzonitrile
CID 107533940
2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid
CID 107532791
4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile
CID 107535774
2-bromo-3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile
CID 107533700
2-bromo-3-fluoro-4-[(2-methyl-3-pyridinyl)amino]benzonitrile
CID 107533809
2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile
CID 107534022

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(2-methylbut-3-yn-2-ylamino)benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-(2-methylbut-3-yn-2-ylamino)benzonitrile (CID 107533718) is 2-bromo-3-fluoro-4-(2-methylbut-3-yn-2-ylamino)benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-(2-methylbut-3-yn-2-ylamino)benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-(2-methylbut-3-yn-2-ylamino)benzonitrile is C#CC(C)(C)Nc1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-(2-methylbut-3-yn-2-ylamino)benzonitrile?
The InChIKey is DSPMOLOUYIJPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2/c1-4-12(2,3)16-9-6-5-8(7-15)10(13)11(9)14/h1,5-6,16H,2-3H3.
What are the key properties of 2-bromo-3-fluoro-4-(2-methylbut-3-yn-2-ylamino)benzonitrile?
2-bromo-3-fluoro-4-(2-methylbut-3-yn-2-ylamino)benzonitrile has a molecular weight of 281.13 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(2-methylbut-3-yn-2-ylamino)benzonitrile is sourced from PubChem (CID 107533718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).