2,4-difluoro-3-methoxybenzonitrile

C8H5F2NO — CID 3862763

IUPAC2,4-difluoro-3-methoxybenzonitrile
SMILESCOc1c(F)ccc(C#N)c1F
InChIInChI=1S/C8H5F2NO/c1-12-8-6(9)3-2-5(4-11)7(8)10/h2-3H,1H3
InChIKeyRWTCBZZFDKXOLX-UHFFFAOYSA-N
MW169.13 g/mol
LogP1.85
Rot. Bonds1

About 2,4-difluoro-3-methoxybenzonitrile

2,4-difluoro-3-methoxybenzonitrile (PubChem CID 3862763) has the molecular formula C8H5F2NO and a molecular weight of 169.13 g/mol. Its IUPAC name is 2,4-difluoro-3-methoxybenzonitrile.

Molecular Properties

Compound Name2,4-difluoro-3-methoxybenzonitrile
PubChem CID3862763
Molecular FormulaC8H5F2NO
Molecular Weight169.13 g/mol
Exact Mass169.03
IUPAC Name2,4-difluoro-3-methoxybenzonitrile
SMILESCOc1c(F)ccc(C#N)c1F
InChIInChI=1S/C8H5F2NO/c1-12-8-6(9)3-2-5(4-11)7(8)10/h2-3H,1H3
InChIKeyRWTCBZZFDKXOLX-UHFFFAOYSA-N
XLogP1.85
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.13
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-methoxybenzonitrile?
The IUPAC name of 2,4-difluoro-3-methoxybenzonitrile (CID 3862763) is 2,4-difluoro-3-methoxybenzonitrile.
What is the SMILES notation for 2,4-difluoro-3-methoxybenzonitrile?
The canonical SMILES for 2,4-difluoro-3-methoxybenzonitrile is COc1c(F)ccc(C#N)c1F.
What is the InChIKey of 2,4-difluoro-3-methoxybenzonitrile?
The InChIKey is RWTCBZZFDKXOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NO/c1-12-8-6(9)3-2-5(4-11)7(8)10/h2-3H,1H3.
What are the key properties of 2,4-difluoro-3-methoxybenzonitrile?
2,4-difluoro-3-methoxybenzonitrile has a molecular weight of 169.13 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-methoxybenzonitrile is sourced from PubChem (CID 3862763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).