3,5-difluoro-4-(methoxymethyl)benzonitrile

C9H7F2NO — CID 117279334

IUPAC3,5-difluoro-4-(methoxymethyl)benzonitrile
SMILESCOCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C9H7F2NO/c1-13-5-7-8(10)2-6(4-12)3-9(7)11/h2-3H,5H2,1H3
InChIKeySUJFYZODXSFSBA-UHFFFAOYSA-N
MW183.16 g/mol
LogP1.98
Rot. Bonds2

About 3,5-difluoro-4-(methoxymethyl)benzonitrile

3,5-difluoro-4-(methoxymethyl)benzonitrile (PubChem CID 117279334) has the molecular formula C9H7F2NO and a molecular weight of 183.16 g/mol. Its IUPAC name is 3,5-difluoro-4-(methoxymethyl)benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-(methoxymethyl)benzonitrile
PubChem CID117279334
Molecular FormulaC9H7F2NO
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name3,5-difluoro-4-(methoxymethyl)benzonitrile
SMILESCOCc1c(F)cc(C#N)cc1F
InChIInChI=1S/C9H7F2NO/c1-13-5-7-8(10)2-6(4-12)3-9(7)11/h2-3H,5H2,1H3
InChIKeySUJFYZODXSFSBA-UHFFFAOYSA-N
XLogP1.98
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-difluoro-4-[(2-methoxyethylamino)methyl]benzonitrile
CID 107037434
4-(cyanomethyl)-3,5-difluorobenzonitrile
CID 118821709
methyl 2-(2-chloro-4-cyano-6-fluorophenyl)acetate
CID 171028383
3,5-difluoro-4-(4-methoxybutylamino)benzonitrile
CID 78988381
methyl 2-[4-cyano-2-fluoro-6-(trifluoromethyl)phenyl]acetate
CID 165344465
4-[[3-bromo-2-(methoxymethyl)anilino]methyl]-3-fluorobenzonitrile
CID 61167558
3-amino-5-(methoxymethyl)benzonitrile
CID 69129586
4-(aminomethyl)-3-bromo-5-fluorobenzonitrile
CID 171014445
4-[(2-ethoxyethylamino)methyl]-3,5-difluorobenzonitrile
CID 107037851
3-fluoro-4-[[[2-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60924442
5-fluoro-4-(methoxymethyl)-2-methylpyridine-3-carbonitrile
CID 90328866
2-fluoro-4-(methoxymethyl)benzonitrile
CID 117276304

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(methoxymethyl)benzonitrile?
The IUPAC name of 3,5-difluoro-4-(methoxymethyl)benzonitrile (CID 117279334) is 3,5-difluoro-4-(methoxymethyl)benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-(methoxymethyl)benzonitrile?
The canonical SMILES for 3,5-difluoro-4-(methoxymethyl)benzonitrile is COCc1c(F)cc(C#N)cc1F.
What is the InChIKey of 3,5-difluoro-4-(methoxymethyl)benzonitrile?
The InChIKey is SUJFYZODXSFSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO/c1-13-5-7-8(10)2-6(4-12)3-9(7)11/h2-3H,5H2,1H3.
What are the key properties of 3,5-difluoro-4-(methoxymethyl)benzonitrile?
3,5-difluoro-4-(methoxymethyl)benzonitrile has a molecular weight of 183.16 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(methoxymethyl)benzonitrile is sourced from PubChem (CID 117279334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).