4-(difluoromethoxymethyl)-3-fluorobenzonitrile

C9H6F3NO — CID 163276095

IUPAC4-(difluoromethoxymethyl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(COC(F)F)c(F)c1
InChIInChI=1S/C9H6F3NO/c10-8-3-6(4-13)1-2-7(8)5-14-9(11)12/h1-3,9H,5H2
InChIKeyKAVVEZZVGOUYHR-UHFFFAOYSA-N
MW201.15 g/mol
LogP2.44
Rot. Bonds3

About 4-(difluoromethoxymethyl)-3-fluorobenzonitrile

4-(difluoromethoxymethyl)-3-fluorobenzonitrile (PubChem CID 163276095) has the molecular formula C9H6F3NO and a molecular weight of 201.15 g/mol. Its IUPAC name is 4-(difluoromethoxymethyl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(difluoromethoxymethyl)-3-fluorobenzonitrile
PubChem CID163276095
Molecular FormulaC9H6F3NO
Molecular Weight201.15 g/mol
Exact Mass201.04
IUPAC Name4-(difluoromethoxymethyl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(COC(F)F)c(F)c1
InChIInChI=1S/C9H6F3NO/c10-8-3-6(4-13)1-2-7(8)5-14-9(11)12/h1-3,9H,5H2
InChIKeyKAVVEZZVGOUYHR-UHFFFAOYSA-N
XLogP2.44
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.15
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-(propan-2-yloxymethyl)benzonitrile
CID 24696475
3-fluoro-4-(pentoxymethyl)benzonitrile
CID 43275138
4-(2-ethylhexoxymethyl)-3-fluorobenzonitrile
CID 43128128
3-fluoro-4-(pyrrolidin-3-yloxymethyl)benzonitrile
CID 62327906
4-(2-bromoethyl)-3-fluorobenzonitrile
CID 142784227
3-fluoro-4-(oxolan-3-yloxymethyl)benzonitrile
CID 63556454
4-[(1-aminocycloheptyl)methoxymethyl]-3-fluorobenzonitrile
CID 64549154
4-[(4-amino-2,5-difluorophenoxy)methyl]-3-fluorobenzonitrile
CID 63597416
2-[(4-cyano-2-fluorophenyl)methoxy]-6-fluorobenzonitrile
CID 43609088
4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile
CID 28880519
3-fluoro-4-(phosphorosomethyl)benzonitrile
CID 21336694
3-fluoro-4-(isocyanomethyl)benzonitrile
CID 169008630

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxymethyl)-3-fluorobenzonitrile?
The IUPAC name of 4-(difluoromethoxymethyl)-3-fluorobenzonitrile (CID 163276095) is 4-(difluoromethoxymethyl)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(difluoromethoxymethyl)-3-fluorobenzonitrile?
The canonical SMILES for 4-(difluoromethoxymethyl)-3-fluorobenzonitrile is N#Cc1ccc(COC(F)F)c(F)c1.
What is the InChIKey of 4-(difluoromethoxymethyl)-3-fluorobenzonitrile?
The InChIKey is KAVVEZZVGOUYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO/c10-8-3-6(4-13)1-2-7(8)5-14-9(11)12/h1-3,9H,5H2.
What are the key properties of 4-(difluoromethoxymethyl)-3-fluorobenzonitrile?
4-(difluoromethoxymethyl)-3-fluorobenzonitrile has a molecular weight of 201.15 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxymethyl)-3-fluorobenzonitrile is sourced from PubChem (CID 163276095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).