2-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-fluorobenzonitrile

C11H12BrFN2O3 — CID 107849539

IUPAC2-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(NC(CO)(CO)CO)c(F)c1Br
InChIInChI=1S/C11H12BrFN2O3/c12-9-7(3-14)1-2-8(10(9)13)15-11(4-16,5-17)6-18/h1-2,15-18H,4-6H2
InChIKeyIZZUECFOXNRDCP-UHFFFAOYSA-N
MW319.13 g/mol
LogP0.59
Rot. Bonds5

About 2-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-fluorobenzonitrile

2-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-fluorobenzonitrile (PubChem CID 107849539) has the molecular formula C11H12BrFN2O3 and a molecular weight of 319.13 g/mol. Its IUPAC name is 2-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-fluorobenzonitrile
PubChem CID107849539
Molecular FormulaC11H12BrFN2O3
Molecular Weight319.13 g/mol
Exact Mass318.00
IUPAC Name2-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(NC(CO)(CO)CO)c(F)c1Br
InChIInChI=1S/C11H12BrFN2O3/c12-9-7(3-14)1-2-8(10(9)13)15-11(4-16,5-17)6-18/h1-2,15-18H,4-6H2
InChIKeyIZZUECFOXNRDCP-UHFFFAOYSA-N
XLogP0.59
TPSA96.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile
CID 107532980
2-bromo-3-fluoro-4-(2-methylbut-3-yn-2-ylamino)benzonitrile
CID 107533718
2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid
CID 107532791
2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
CID 107533899
3-(3-bromo-4-cyano-2-fluoroanilino)-2-methylbutanoic acid
CID 107532933
5-amino-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile
CID 107845679
2-bromo-4-(2,6-diethylanilino)-3-fluorobenzonitrile
CID 107533023
2-bromo-3-fluoro-4-(piperidin-1-ylamino)benzonitrile
CID 107533940
4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile
CID 107535774
2-bromo-4-(2,6-dichloroanilino)-3-fluorobenzonitrile
CID 107533775
2-bromo-3-fluoro-4-[(1-methylcyclopentyl)methylamino]benzonitrile
CID 107533700
5-bromo-2-[3-(hydroxymethyl)pentan-3-ylamino]benzonitrile
CID 114893703

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-fluorobenzonitrile?
The IUPAC name of 2-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-fluorobenzonitrile (CID 107849539) is 2-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-fluorobenzonitrile.
What is the SMILES notation for 2-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-fluorobenzonitrile?
The canonical SMILES for 2-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-fluorobenzonitrile is N#Cc1ccc(NC(CO)(CO)CO)c(F)c1Br.
What is the InChIKey of 2-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-fluorobenzonitrile?
The InChIKey is IZZUECFOXNRDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O3/c12-9-7(3-14)1-2-8(10(9)13)15-11(4-16,5-17)6-18/h1-2,15-18H,4-6H2.
What are the key properties of 2-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-fluorobenzonitrile?
2-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-fluorobenzonitrile has a molecular weight of 319.13 g/mol, XLogP of 0.59, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-fluorobenzonitrile is sourced from PubChem (CID 107849539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).