3-[(3-chloro-4-fluorophenyl)methoxy]-1-benzofuran-2-carbonitrile

C16H9ClFNO2 — CID 103037996

IUPAC3-[(3-chloro-4-fluorophenyl)methoxy]-1-benzofuran-2-carbonitrile
SMILESN#Cc1oc2ccccc2c1OCc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H9ClFNO2/c17-12-7-10(5-6-13(12)18)9-20-16-11-3-1-2-4-14(11)21-15(16)8-19/h1-7H,9H2
InChIKeyJRTPSPDIGPXQRC-UHFFFAOYSA-N
MW301.70 g/mol
LogP4.68
Rot. Bonds3

About 3-[(3-chloro-4-fluorophenyl)methoxy]-1-benzofuran-2-carbonitrile

3-[(3-chloro-4-fluorophenyl)methoxy]-1-benzofuran-2-carbonitrile (PubChem CID 103037996) has the molecular formula C16H9ClFNO2 and a molecular weight of 301.70 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methoxy]-1-benzofuran-2-carbonitrile.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methoxy]-1-benzofuran-2-carbonitrile
PubChem CID103037996
Molecular FormulaC16H9ClFNO2
Molecular Weight301.70 g/mol
Exact Mass301.03
IUPAC Name3-[(3-chloro-4-fluorophenyl)methoxy]-1-benzofuran-2-carbonitrile
SMILESN#Cc1oc2ccccc2c1OCc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H9ClFNO2/c17-12-7-10(5-6-13(12)18)9-20-16-11-3-1-2-4-14(11)21-15(16)8-19/h1-7H,9H2
InChIKeyJRTPSPDIGPXQRC-UHFFFAOYSA-N
XLogP4.68
TPSA46.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methoxy]-1-benzofuran-2-carbonitrile?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methoxy]-1-benzofuran-2-carbonitrile (CID 103037996) is 3-[(3-chloro-4-fluorophenyl)methoxy]-1-benzofuran-2-carbonitrile.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methoxy]-1-benzofuran-2-carbonitrile?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methoxy]-1-benzofuran-2-carbonitrile is N#Cc1oc2ccccc2c1OCc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methoxy]-1-benzofuran-2-carbonitrile?
The InChIKey is JRTPSPDIGPXQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClFNO2/c17-12-7-10(5-6-13(12)18)9-20-16-11-3-1-2-4-14(11)21-15(16)8-19/h1-7H,9H2.
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methoxy]-1-benzofuran-2-carbonitrile?
3-[(3-chloro-4-fluorophenyl)methoxy]-1-benzofuran-2-carbonitrile has a molecular weight of 301.70 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methoxy]-1-benzofuran-2-carbonitrile is sourced from PubChem (CID 103037996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).