2-fluoro-4-(3-hydroxypropoxy)benzonitrile

C10H10FNO2 — CID 78961235

IUPAC2-fluoro-4-(3-hydroxypropoxy)benzonitrile
SMILESN#Cc1ccc(OCCCO)cc1F
InChIInChI=1S/C10H10FNO2/c11-10-6-9(14-5-1-4-13)3-2-8(10)7-12/h2-3,6,13H,1,4-5H2
InChIKeyOCZUUPAPJFARDI-UHFFFAOYSA-N
MW195.19 g/mol
LogP1.46
Rot. Bonds4

About 2-fluoro-4-(3-hydroxypropoxy)benzonitrile

2-fluoro-4-(3-hydroxypropoxy)benzonitrile (PubChem CID 78961235) has the molecular formula C10H10FNO2 and a molecular weight of 195.19 g/mol. Its IUPAC name is 2-fluoro-4-(3-hydroxypropoxy)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(3-hydroxypropoxy)benzonitrile
PubChem CID78961235
Molecular FormulaC10H10FNO2
Molecular Weight195.19 g/mol
Exact Mass195.07
IUPAC Name2-fluoro-4-(3-hydroxypropoxy)benzonitrile
SMILESN#Cc1ccc(OCCCO)cc1F
InChIInChI=1S/C10H10FNO2/c11-10-6-9(14-5-1-4-13)3-2-8(10)7-12/h2-3,6,13H,1,4-5H2
InChIKeyOCZUUPAPJFARDI-UHFFFAOYSA-N
XLogP1.46
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.19
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(3-hydroxypropoxy)benzonitrile?
The IUPAC name of 2-fluoro-4-(3-hydroxypropoxy)benzonitrile (CID 78961235) is 2-fluoro-4-(3-hydroxypropoxy)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(3-hydroxypropoxy)benzonitrile?
The canonical SMILES for 2-fluoro-4-(3-hydroxypropoxy)benzonitrile is N#Cc1ccc(OCCCO)cc1F.
What is the InChIKey of 2-fluoro-4-(3-hydroxypropoxy)benzonitrile?
The InChIKey is OCZUUPAPJFARDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO2/c11-10-6-9(14-5-1-4-13)3-2-8(10)7-12/h2-3,6,13H,1,4-5H2.
What are the key properties of 2-fluoro-4-(3-hydroxypropoxy)benzonitrile?
2-fluoro-4-(3-hydroxypropoxy)benzonitrile has a molecular weight of 195.19 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(3-hydroxypropoxy)benzonitrile is sourced from PubChem (CID 78961235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).