2-(4,5,6,7-tetrafluoro-2,3-dihydro-1-benzofuran-2-yl)acetonitrile

C10H5F4NO — CID 117045861

IUPAC2-(4,5,6,7-tetrafluoro-2,3-dihydro-1-benzofuran-2-yl)acetonitrile
SMILESN#CCC1Cc2c(F)c(F)c(F)c(F)c2O1
InChIInChI=1S/C10H5F4NO/c11-6-5-3-4(1-2-15)16-10(5)9(14)8(13)7(6)12/h4H,1,3H2
InChIKeyQGONDYGUOGXJMM-UHFFFAOYSA-N
MW231.15 g/mol
LogP2.46
Rot. Bonds1

About 2-(4,5,6,7-tetrafluoro-2,3-dihydro-1-benzofuran-2-yl)acetonitrile

2-(4,5,6,7-tetrafluoro-2,3-dihydro-1-benzofuran-2-yl)acetonitrile (PubChem CID 117045861) has the molecular formula C10H5F4NO and a molecular weight of 231.15 g/mol. Its IUPAC name is 2-(4,5,6,7-tetrafluoro-2,3-dihydro-1-benzofuran-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(4,5,6,7-tetrafluoro-2,3-dihydro-1-benzofuran-2-yl)acetonitrile
PubChem CID117045861
Molecular FormulaC10H5F4NO
Molecular Weight231.15 g/mol
Exact Mass231.03
IUPAC Name2-(4,5,6,7-tetrafluoro-2,3-dihydro-1-benzofuran-2-yl)acetonitrile
SMILESN#CCC1Cc2c(F)c(F)c(F)c(F)c2O1
InChIInChI=1S/C10H5F4NO/c11-6-5-3-4(1-2-15)16-10(5)9(14)8(13)7(6)12/h4H,1,3H2
InChIKeyQGONDYGUOGXJMM-UHFFFAOYSA-N
XLogP2.46
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.15
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-4-(hydroxymethyl)-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-7-carbonitrile
CID 168942459
2-[(2S,5R)-5-(cyanomethyl)-1,4-dioxan-2-yl]acetonitrile
CID 131858747
4,5-difluoro-2,7-dipropylfuro[3,2-e][1]benzofuran;4,5-difluoro-2,7-dipropyl-1,2,7,8-tetrahydrofuro[3,2-e][1]benzofuran
CID 162214734
methyl 7-cyano-6-fluoro-2-(methoxymethyl)-2,3-dihydro-1-benzofuran-4-carboxylate
CID 168942506
2-[(2R)-7-oxooxepan-2-yl]acetonitrile
CID 135058708
4-fluoro-6-(hydroxymethyl)-1,1a,7,7a-tetrahydrocyclopropa[b]chromene-3-carbonitrile
CID 170065780
[4,5-difluoro-7-(2-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11964410
2-[2-(4-bromophenyl)-1,3-dioxolan-4-yl]acetonitrile
CID 82134116
2-[2-(4-hydroxyphenyl)-1,3-dioxolan-4-yl]acetonitrile
CID 117170025
2-ethyl-7,8-difluoro-5-methyl-3,4-dihydro-2H-chromene
CID 141468511
N,N-diethylethanamine;2-(oxolan-2-yl)acetonitrile
CID 158767519
2-[(2S,5S)-5-propyloxolan-2-yl]acetonitrile
CID 118030297

Frequently Asked Questions

What is the IUPAC name of 2-(4,5,6,7-tetrafluoro-2,3-dihydro-1-benzofuran-2-yl)acetonitrile?
The IUPAC name of 2-(4,5,6,7-tetrafluoro-2,3-dihydro-1-benzofuran-2-yl)acetonitrile (CID 117045861) is 2-(4,5,6,7-tetrafluoro-2,3-dihydro-1-benzofuran-2-yl)acetonitrile.
What is the SMILES notation for 2-(4,5,6,7-tetrafluoro-2,3-dihydro-1-benzofuran-2-yl)acetonitrile?
The canonical SMILES for 2-(4,5,6,7-tetrafluoro-2,3-dihydro-1-benzofuran-2-yl)acetonitrile is N#CCC1Cc2c(F)c(F)c(F)c(F)c2O1.
What is the InChIKey of 2-(4,5,6,7-tetrafluoro-2,3-dihydro-1-benzofuran-2-yl)acetonitrile?
The InChIKey is QGONDYGUOGXJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F4NO/c11-6-5-3-4(1-2-15)16-10(5)9(14)8(13)7(6)12/h4H,1,3H2.
What are the key properties of 2-(4,5,6,7-tetrafluoro-2,3-dihydro-1-benzofuran-2-yl)acetonitrile?
2-(4,5,6,7-tetrafluoro-2,3-dihydro-1-benzofuran-2-yl)acetonitrile has a molecular weight of 231.15 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,6,7-tetrafluoro-2,3-dihydro-1-benzofuran-2-yl)acetonitrile is sourced from PubChem (CID 117045861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).