4-[(2-chloro-5-fluorophenyl)methoxy]-3-ethoxybenzonitrile

C16H13ClFNO2 — CID 102616079

IUPAC4-[(2-chloro-5-fluorophenyl)methoxy]-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OCc1cc(F)ccc1Cl
InChIInChI=1S/C16H13ClFNO2/c1-2-20-16-7-11(9-19)3-6-15(16)21-10-12-8-13(18)4-5-14(12)17/h3-8H,2,10H2,1H3
InChIKeyVRFJCTHCYSLFQP-UHFFFAOYSA-N
MW305.74 g/mol
LogP4.33
Rot. Bonds5

About 4-[(2-chloro-5-fluorophenyl)methoxy]-3-ethoxybenzonitrile

4-[(2-chloro-5-fluorophenyl)methoxy]-3-ethoxybenzonitrile (PubChem CID 102616079) has the molecular formula C16H13ClFNO2 and a molecular weight of 305.74 g/mol. Its IUPAC name is 4-[(2-chloro-5-fluorophenyl)methoxy]-3-ethoxybenzonitrile.

Molecular Properties

Compound Name4-[(2-chloro-5-fluorophenyl)methoxy]-3-ethoxybenzonitrile
PubChem CID102616079
Molecular FormulaC16H13ClFNO2
Molecular Weight305.74 g/mol
Exact Mass305.06
IUPAC Name4-[(2-chloro-5-fluorophenyl)methoxy]-3-ethoxybenzonitrile
SMILESCCOc1cc(C#N)ccc1OCc1cc(F)ccc1Cl
InChIInChI=1S/C16H13ClFNO2/c1-2-20-16-7-11(9-19)3-6-15(16)21-10-12-8-13(18)4-5-14(12)17/h3-8H,2,10H2,1H3
InChIKeyVRFJCTHCYSLFQP-UHFFFAOYSA-N
XLogP4.33
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethoxy-4-[(2-methoxyphenyl)methoxy]benzonitrile
CID 60656824
4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxybenzonitrile
CID 2985466
4-[(4-bromo-2,5-dimethoxyphenyl)methoxy]-3-ethoxybenzonitrile
CID 18143067
4-[[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]methyl]-3-chlorobenzonitrile
CID 102663705
(1R)-1-[2-[(2-chloro-5-fluorophenyl)methoxy]-5-fluorophenyl]ethanol
CID 102616518
2-chloro-6-[(2-chloro-5-fluorophenyl)methoxy]benzonitrile
CID 102616082
3-[(2-cyano-5-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 103760048
3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20993127
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzonitrile
CID 20990229
1-[5-bromo-2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]ethanol
CID 102616484
4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile
CID 22681511
3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile
CID 60650936

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-fluorophenyl)methoxy]-3-ethoxybenzonitrile?
The IUPAC name of 4-[(2-chloro-5-fluorophenyl)methoxy]-3-ethoxybenzonitrile (CID 102616079) is 4-[(2-chloro-5-fluorophenyl)methoxy]-3-ethoxybenzonitrile.
What is the SMILES notation for 4-[(2-chloro-5-fluorophenyl)methoxy]-3-ethoxybenzonitrile?
The canonical SMILES for 4-[(2-chloro-5-fluorophenyl)methoxy]-3-ethoxybenzonitrile is CCOc1cc(C#N)ccc1OCc1cc(F)ccc1Cl.
What is the InChIKey of 4-[(2-chloro-5-fluorophenyl)methoxy]-3-ethoxybenzonitrile?
The InChIKey is VRFJCTHCYSLFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO2/c1-2-20-16-7-11(9-19)3-6-15(16)21-10-12-8-13(18)4-5-14(12)17/h3-8H,2,10H2,1H3.
What are the key properties of 4-[(2-chloro-5-fluorophenyl)methoxy]-3-ethoxybenzonitrile?
4-[(2-chloro-5-fluorophenyl)methoxy]-3-ethoxybenzonitrile has a molecular weight of 305.74 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-fluorophenyl)methoxy]-3-ethoxybenzonitrile is sourced from PubChem (CID 102616079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).