2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile

C10H7ClFNO2 — CID 84791663

IUPAC2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile
SMILESN#CCc1cc2c(c(Cl)c1F)OCCO2
InChIInChI=1S/C10H7ClFNO2/c11-8-9(12)6(1-2-13)5-7-10(8)15-4-3-14-7/h5H,1,3-4H2
InChIKeyCGUUKXNNGKOBEF-UHFFFAOYSA-N
MW227.62 g/mol
LogP2.32
Rot. Bonds1

About 2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile

2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile (PubChem CID 84791663) has the molecular formula C10H7ClFNO2 and a molecular weight of 227.62 g/mol. Its IUPAC name is 2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile
PubChem CID84791663
Molecular FormulaC10H7ClFNO2
Molecular Weight227.62 g/mol
Exact Mass227.01
IUPAC Name2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile
SMILESN#CCc1cc2c(c(Cl)c1F)OCCO2
InChIInChI=1S/C10H7ClFNO2/c11-8-9(12)6(1-2-13)5-7-10(8)15-4-3-14-7/h5H,1,3-4H2
InChIKeyCGUUKXNNGKOBEF-UHFFFAOYSA-N
XLogP2.32
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.62
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

O-[2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]hydroxylamine
CID 117372291
2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 117369110
O-[(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hydroxylamine
CID 117372293
4-[(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine
CID 117460260
2-(3-chloro-2,4,5-trifluorophenyl)acetonitrile
CID 115111003
2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)acetonitrile
CID 84780937
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)acetonitrile
CID 84790456
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile
CID 84789371
4-chloro-5-fluoro-6-(isocyanatomethyl)-1,3-benzodioxole
CID 117331245
5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
CID 117320984
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile
CID 75481902
7-(aminomethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 84681333

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile?
The IUPAC name of 2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile (CID 84791663) is 2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile.
What is the SMILES notation for 2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile?
The canonical SMILES for 2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile is N#CCc1cc2c(c(Cl)c1F)OCCO2.
What is the InChIKey of 2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile?
The InChIKey is CGUUKXNNGKOBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFNO2/c11-8-9(12)6(1-2-13)5-7-10(8)15-4-3-14-7/h5H,1,3-4H2.
What are the key properties of 2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile?
2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile has a molecular weight of 227.62 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile is sourced from PubChem (CID 84791663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).