4-[5-(hydroxymethyl)-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile

C16H12F3NO3 — CID 11566011

IUPAC4-[5-(hydroxymethyl)-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile
SMILESCOc1ccc(CO)cc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H12F3NO3/c1-22-14-5-2-10(9-21)6-15(14)23-12-4-3-11(8-20)13(7-12)16(17,18)19/h2-7,21H,9H2,1H3
InChIKeyIUDWLWLSWMQDHX-UHFFFAOYSA-N
MW323.27 g/mol
LogP3.87
Rot. Bonds4

About 4-[5-(hydroxymethyl)-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile

4-[5-(hydroxymethyl)-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 11566011) has the molecular formula C16H12F3NO3 and a molecular weight of 323.27 g/mol. Its IUPAC name is 4-[5-(hydroxymethyl)-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[5-(hydroxymethyl)-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile
PubChem CID11566011
Molecular FormulaC16H12F3NO3
Molecular Weight323.27 g/mol
Exact Mass323.08
IUPAC Name4-[5-(hydroxymethyl)-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile
SMILESCOc1ccc(CO)cc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H12F3NO3/c1-22-14-5-2-10(9-21)6-15(14)23-12-4-3-11(8-20)13(7-12)16(17,18)19/h2-7,21H,9H2,1H3
InChIKeyIUDWLWLSWMQDHX-UHFFFAOYSA-N
XLogP3.87
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Virolin
CID 6440407
3-(Benzyloxy)-4-methoxybenzyl alcohol
CID 74622
4-Benzyloxy-3-methoxybenzyl alcohol
CID 98832
4-Benzyloxy-3-methoxyphenylacetonitrile
CID 297963
4-(2-Methoxyphenoxy)-2-(trifluoromethyl)benzonitrile
CID 11529436
4-(2-Ethoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 11580582
4-(2-Fluoro-6-methoxyphenoxy)-2-(trifluoromethyl)benzonitrile
CID 11594758
4-(2,6-Dimethoxyphenoxy)-2-(trifluoromethyl)benzonitrile
CID 11594953
4-(2-Hydroxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 11616298
4-(2-Hydroxy-5-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 11623463
4-(2-Methoxy-4-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 11630910
4-(2-Ethoxyphenoxy)-2-(trifluoromethyl)benzonitrile
CID 11652455

Frequently Asked Questions

What is the IUPAC name of 4-[5-(hydroxymethyl)-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[5-(hydroxymethyl)-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile (CID 11566011) is 4-[5-(hydroxymethyl)-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[5-(hydroxymethyl)-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[5-(hydroxymethyl)-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile is COc1ccc(CO)cc1Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-[5-(hydroxymethyl)-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is IUDWLWLSWMQDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO3/c1-22-14-5-2-10(9-21)6-15(14)23-12-4-3-11(8-20)13(7-12)16(17,18)19/h2-7,21H,9H2,1H3.
What are the key properties of 4-[5-(hydroxymethyl)-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile?
4-[5-(hydroxymethyl)-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 323.27 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(hydroxymethyl)-2-methoxyphenoxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11566011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).