2-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzonitrile

C15H12FNO2 — CID 103912173

IUPAC2-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2ccc(CO)cc2)c1F
InChIInChI=1S/C15H12FNO2/c16-15-12(8-17)2-1-3-13(15)10-19-14-6-4-11(9-18)5-7-14/h1-7,18H,9-10H2
InChIKeyCKBGSGKMWXHFKB-UHFFFAOYSA-N
MW257.26 g/mol
LogP2.77
Rot. Bonds4

About 2-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzonitrile

2-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzonitrile (PubChem CID 103912173) has the molecular formula C15H12FNO2 and a molecular weight of 257.26 g/mol. Its IUPAC name is 2-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzonitrile
PubChem CID103912173
Molecular FormulaC15H12FNO2
Molecular Weight257.26 g/mol
Exact Mass257.09
IUPAC Name2-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2ccc(CO)cc2)c1F
InChIInChI=1S/C15H12FNO2/c16-15-12(8-17)2-1-3-13(15)10-19-14-6-4-11(9-18)5-7-14/h1-7,18H,9-10H2
InChIKeyCKBGSGKMWXHFKB-UHFFFAOYSA-N
XLogP2.77
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-3-[(3-hydroxyphenoxy)methyl]benzonitrile
CID 107118700
2-fluoro-3-[(4-methylsulfonylphenoxy)methyl]benzonitrile
CID 103886683
3-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]-2-fluorobenzonitrile
CID 107114258
3-[(3,4-dimethylphenoxy)methyl]-2-fluorobenzonitrile
CID 107115102
2-fluoro-3-[[2-(hydroxymethyl)-5-methoxyphenoxy]methyl]benzonitrile
CID 107118572
3-[[4-[(1S)-1-aminopropyl]phenoxy]methyl]-2-fluorobenzonitrile
CID 107114269
2-[3-[(3-cyano-2-fluorophenyl)methoxy]phenyl]acetic acid
CID 107113957
2-fluoro-3-[(3-methoxyphenoxy)methyl]benzonitrile
CID 107115097
3-[(3-bromophenoxy)methyl]-2-fluorobenzonitrile
CID 107115105
3-(1,3-benzodioxol-5-yloxymethyl)-2-fluorobenzonitrile
CID 107115140
3-[(2,6-dichlorophenoxy)methyl]-2-fluorobenzonitrile
CID 107115182
2-fluoro-3-[(2-iodophenoxy)methyl]benzonitrile
CID 103886696

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzonitrile (CID 103912173) is 2-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzonitrile is N#Cc1cccc(COc2ccc(CO)cc2)c1F.
What is the InChIKey of 2-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzonitrile?
The InChIKey is CKBGSGKMWXHFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO2/c16-15-12(8-17)2-1-3-13(15)10-19-14-6-4-11(9-18)5-7-14/h1-7,18H,9-10H2.
What are the key properties of 2-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzonitrile?
2-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzonitrile has a molecular weight of 257.26 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 103912173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).