2-(2-chloroethoxy)-3-fluoro-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile

C18H17ClFNO2 — CID 169131376

IUPAC2-(2-chloroethoxy)-3-fluoro-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(O)cc1)c1cc(F)c(OCCCl)c(C#N)c1
InChIInChI=1S/C18H17ClFNO2/c1-18(2,13-3-5-15(22)6-4-13)14-9-12(11-21)17(16(20)10-14)23-8-7-19/h3-6,9-10,22H,7-8H2,1-2H3
InChIKeyQZMXUZAIERTPLB-UHFFFAOYSA-N
MW333.79 g/mol
LogP4.35
Rot. Bonds5

About 2-(2-chloroethoxy)-3-fluoro-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile

2-(2-chloroethoxy)-3-fluoro-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile (PubChem CID 169131376) has the molecular formula C18H17ClFNO2 and a molecular weight of 333.79 g/mol. Its IUPAC name is 2-(2-chloroethoxy)-3-fluoro-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-(2-chloroethoxy)-3-fluoro-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile
PubChem CID169131376
Molecular FormulaC18H17ClFNO2
Molecular Weight333.79 g/mol
Exact Mass333.09
IUPAC Name2-(2-chloroethoxy)-3-fluoro-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(O)cc1)c1cc(F)c(OCCCl)c(C#N)c1
InChIInChI=1S/C18H17ClFNO2/c1-18(2,13-3-5-15(22)6-4-13)14-9-12(11-21)17(16(20)10-14)23-8-7-19/h3-6,9-10,22H,7-8H2,1-2H3
InChIKeyQZMXUZAIERTPLB-UHFFFAOYSA-N
XLogP4.35
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethoxy)-3-fluoro-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile?
The IUPAC name of 2-(2-chloroethoxy)-3-fluoro-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile (CID 169131376) is 2-(2-chloroethoxy)-3-fluoro-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile.
What is the SMILES notation for 2-(2-chloroethoxy)-3-fluoro-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile?
The canonical SMILES for 2-(2-chloroethoxy)-3-fluoro-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile is CC(C)(c1ccc(O)cc1)c1cc(F)c(OCCCl)c(C#N)c1.
What is the InChIKey of 2-(2-chloroethoxy)-3-fluoro-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile?
The InChIKey is QZMXUZAIERTPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO2/c1-18(2,13-3-5-15(22)6-4-13)14-9-12(11-21)17(16(20)10-14)23-8-7-19/h3-6,9-10,22H,7-8H2,1-2H3.
What are the key properties of 2-(2-chloroethoxy)-3-fluoro-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile?
2-(2-chloroethoxy)-3-fluoro-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile has a molecular weight of 333.79 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethoxy)-3-fluoro-5-[2-(4-hydroxyphenyl)propan-2-yl]benzonitrile is sourced from PubChem (CID 169131376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).