4-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-3-fluorobenzonitrile

C17H15BrFNO — CID 43324535

IUPAC4-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-3-fluorobenzonitrile
SMILESCc1cc(CBr)cc(C)c1OCc1ccc(C#N)cc1F
InChIInChI=1S/C17H15BrFNO/c1-11-5-14(8-18)6-12(2)17(11)21-10-15-4-3-13(9-20)7-16(15)19/h3-7H,8,10H2,1-2H3
InChIKeySSYSCXKJXZECPP-UHFFFAOYSA-N
MW348.22 g/mol
LogP4.79
Rot. Bonds4

About 4-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-3-fluorobenzonitrile

4-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-3-fluorobenzonitrile (PubChem CID 43324535) has the molecular formula C17H15BrFNO and a molecular weight of 348.22 g/mol. Its IUPAC name is 4-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-3-fluorobenzonitrile
PubChem CID43324535
Molecular FormulaC17H15BrFNO
Molecular Weight348.22 g/mol
Exact Mass347.03
IUPAC Name4-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-3-fluorobenzonitrile
SMILESCc1cc(CBr)cc(C)c1OCc1ccc(C#N)cc1F
InChIInChI=1S/C17H15BrFNO/c1-11-5-14(8-18)6-12(2)17(11)21-10-15-4-3-13(9-20)7-16(15)19/h3-7H,8,10H2,1-2H3
InChIKeySSYSCXKJXZECPP-UHFFFAOYSA-N
XLogP4.79
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-[[4-(hydroxymethyl)-2,6-dimethylphenoxy]methyl]benzonitrile
CID 28933257
4-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-3-chlorobenzonitrile
CID 102668791
5-(bromomethyl)-2-[(2,5-difluorophenyl)methoxy]-1,3-dimethylbenzene
CID 63535162
4-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile
CID 115956515
4-[[2-(aminomethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile
CID 115951804
4-[[4-(bromomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114484338
3-fluoro-4-[(2,3,5-trimethylphenoxy)methyl]benzonitrile
CID 28880567
3-fluoro-4-[(6-methyl-2-pyridinyl)oxymethyl]benzonitrile
CID 156731509
4-[[6-(bromomethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 79800036
4-[[2-(aminomethyl)-6-fluorophenoxy]methyl]-3-fluorobenzonitrile
CID 115952042
4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile
CID 28880519
3-fluoro-4-(propan-2-yloxymethyl)benzonitrile
CID 24696475

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-3-fluorobenzonitrile (CID 43324535) is 4-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-3-fluorobenzonitrile is Cc1cc(CBr)cc(C)c1OCc1ccc(C#N)cc1F.
What is the InChIKey of 4-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-3-fluorobenzonitrile?
The InChIKey is SSYSCXKJXZECPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO/c1-11-5-14(8-18)6-12(2)17(11)21-10-15-4-3-13(9-20)7-16(15)19/h3-7H,8,10H2,1-2H3.
What are the key properties of 4-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-3-fluorobenzonitrile?
4-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-3-fluorobenzonitrile has a molecular weight of 348.22 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 43324535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).