2-[5-chloro-2-(hydroxymethyl)phenoxy]-6-fluorobenzonitrile

C14H9ClFNO2 — CID 114846109

IUPAC2-[5-chloro-2-(hydroxymethyl)phenoxy]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1Oc1cc(Cl)ccc1CO
InChIInChI=1S/C14H9ClFNO2/c15-10-5-4-9(8-18)14(6-10)19-13-3-1-2-12(16)11(13)7-17/h1-6,18H,8H2
InChIKeyZDQDWDIKEWSJOB-UHFFFAOYSA-N
MW277.68 g/mol
LogP3.64
Rot. Bonds3

About 2-[5-chloro-2-(hydroxymethyl)phenoxy]-6-fluorobenzonitrile

2-[5-chloro-2-(hydroxymethyl)phenoxy]-6-fluorobenzonitrile (PubChem CID 114846109) has the molecular formula C14H9ClFNO2 and a molecular weight of 277.68 g/mol. Its IUPAC name is 2-[5-chloro-2-(hydroxymethyl)phenoxy]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[5-chloro-2-(hydroxymethyl)phenoxy]-6-fluorobenzonitrile
PubChem CID114846109
Molecular FormulaC14H9ClFNO2
Molecular Weight277.68 g/mol
Exact Mass277.03
IUPAC Name2-[5-chloro-2-(hydroxymethyl)phenoxy]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1Oc1cc(Cl)ccc1CO
InChIInChI=1S/C14H9ClFNO2/c15-10-5-4-9(8-18)14(6-10)19-13-3-1-2-12(16)11(13)7-17/h1-6,18H,8H2
InChIKeyZDQDWDIKEWSJOB-UHFFFAOYSA-N
XLogP3.64
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.68
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorophenoxy)-6-fluorobenzonitrile
CID 24777412
4-[5-chloro-2-(hydroxymethyl)phenoxy]benzonitrile
CID 114846043
2-[2-(chloromethyl)-6-fluorophenoxy]-6-fluorobenzonitrile
CID 114068006
2-(4-chloro-2,6-dimethylphenoxy)-6-fluorobenzonitrile
CID 79513408
2-[3-(chloromethyl)phenoxy]-6-fluorobenzonitrile
CID 112594505
3-chloro-4-(2-cyano-3-fluorophenoxy)benzoic acid
CID 79522906
[4-chloro-2-(4-chlorophenoxy)phenyl]methanol
CID 86078233
2-[(5-chloro-2-pyridinyl)oxy]-6-fluorobenzonitrile
CID 66234121
[4-chloro-2-(2,3-difluorophenoxy)phenyl]methanamine
CID 63082321
2-fluoro-6-(2-fluoro-4-formylphenoxy)benzonitrile
CID 43609110
2-fluoro-6-[2-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]benzonitrile
CID 63372522
[4-chloro-2-(2,2,2-trifluoroethoxy)phenyl]methanol
CID 86725584

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(hydroxymethyl)phenoxy]-6-fluorobenzonitrile?
The IUPAC name of 2-[5-chloro-2-(hydroxymethyl)phenoxy]-6-fluorobenzonitrile (CID 114846109) is 2-[5-chloro-2-(hydroxymethyl)phenoxy]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[5-chloro-2-(hydroxymethyl)phenoxy]-6-fluorobenzonitrile?
The canonical SMILES for 2-[5-chloro-2-(hydroxymethyl)phenoxy]-6-fluorobenzonitrile is N#Cc1c(F)cccc1Oc1cc(Cl)ccc1CO.
What is the InChIKey of 2-[5-chloro-2-(hydroxymethyl)phenoxy]-6-fluorobenzonitrile?
The InChIKey is ZDQDWDIKEWSJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFNO2/c15-10-5-4-9(8-18)14(6-10)19-13-3-1-2-12(16)11(13)7-17/h1-6,18H,8H2.
What are the key properties of 2-[5-chloro-2-(hydroxymethyl)phenoxy]-6-fluorobenzonitrile?
2-[5-chloro-2-(hydroxymethyl)phenoxy]-6-fluorobenzonitrile has a molecular weight of 277.68 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(hydroxymethyl)phenoxy]-6-fluorobenzonitrile is sourced from PubChem (CID 114846109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).