2-amino-4-fluoro-7-propan-2-yl-1-benzofuran-3-carbonitrile

C12H11FN2O — CID 162743144

IUPAC2-amino-4-fluoro-7-propan-2-yl-1-benzofuran-3-carbonitrile
SMILESCC(C)c1ccc(F)c2c(C#N)c(N)oc12
InChIInChI=1S/C12H11FN2O/c1-6(2)7-3-4-9(13)10-8(5-14)12(15)16-11(7)10/h3-4,6H,15H2,1-2H3
InChIKeyYCXHZHPDDSLRSI-UHFFFAOYSA-N
MW218.23 g/mol
LogP3.15
Rot. Bonds1

About 2-amino-4-fluoro-7-propan-2-yl-1-benzofuran-3-carbonitrile

2-amino-4-fluoro-7-propan-2-yl-1-benzofuran-3-carbonitrile (PubChem CID 162743144) has the molecular formula C12H11FN2O and a molecular weight of 218.23 g/mol. Its IUPAC name is 2-amino-4-fluoro-7-propan-2-yl-1-benzofuran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-fluoro-7-propan-2-yl-1-benzofuran-3-carbonitrile
PubChem CID162743144
Molecular FormulaC12H11FN2O
Molecular Weight218.23 g/mol
Exact Mass218.09
IUPAC Name2-amino-4-fluoro-7-propan-2-yl-1-benzofuran-3-carbonitrile
SMILESCC(C)c1ccc(F)c2c(C#N)c(N)oc12
InChIInChI=1S/C12H11FN2O/c1-6(2)7-3-4-9(13)10-8(5-14)12(15)16-11(7)10/h3-4,6H,15H2,1-2H3
InChIKeyYCXHZHPDDSLRSI-UHFFFAOYSA-N
XLogP3.15
TPSA62.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-fluoro-7-methyl-1-benzofuran-3-carbonitrile
CID 170571792
2,3-difluoro-6-propan-2-ylbenzonitrile
CID 59589200
CID 170767736
CID 170767736
2-fluoro-6-propan-2-ylbenzonitrile
CID 59589078
6-amino-2,3-difluoro-8-propan-2-ylnaphthalene-1-carbonitrile;ethane
CID 178101398
2-amino-4-(3,4-difluorophenyl)-5-methylfuran-3-carbonitrile
CID 82475747
2-amino-5-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile;ethane
CID 170771650
7-fluoro-4-propan-2-yl-1-benzothiophene-3-carbonitrile
CID 170767764
7-fluoro-4-propan-2-yl-1H-indazole-3-carbonitrile
CID 166533648
2-amino-4-(2,4-difluorophenyl)-5-methylfuran-3-carbonitrile
CID 82475748
3-[(1R)-1-aminopropyl]-6-fluoro-2-hydroxybenzonitrile
CID 55275570
5-amino-2-propan-2-ylbenzonitrile
CID 118986729

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-7-propan-2-yl-1-benzofuran-3-carbonitrile?
The IUPAC name of 2-amino-4-fluoro-7-propan-2-yl-1-benzofuran-3-carbonitrile (CID 162743144) is 2-amino-4-fluoro-7-propan-2-yl-1-benzofuran-3-carbonitrile.
What is the SMILES notation for 2-amino-4-fluoro-7-propan-2-yl-1-benzofuran-3-carbonitrile?
The canonical SMILES for 2-amino-4-fluoro-7-propan-2-yl-1-benzofuran-3-carbonitrile is CC(C)c1ccc(F)c2c(C#N)c(N)oc12.
What is the InChIKey of 2-amino-4-fluoro-7-propan-2-yl-1-benzofuran-3-carbonitrile?
The InChIKey is YCXHZHPDDSLRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O/c1-6(2)7-3-4-9(13)10-8(5-14)12(15)16-11(7)10/h3-4,6H,15H2,1-2H3.
What are the key properties of 2-amino-4-fluoro-7-propan-2-yl-1-benzofuran-3-carbonitrile?
2-amino-4-fluoro-7-propan-2-yl-1-benzofuran-3-carbonitrile has a molecular weight of 218.23 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-7-propan-2-yl-1-benzofuran-3-carbonitrile is sourced from PubChem (CID 162743144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).