4-(1-hydroxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile

C17H14F3NO3 — CID 11709805

IUPAC4-(1-hydroxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OC(CO)COc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C17H14F3NO3/c18-17(19,20)16-8-14(7-6-12(16)9-21)24-15(10-22)11-23-13-4-2-1-3-5-13/h1-8,15,22H,10-11H2
InChIKeyNHYLIIGQPNKZDV-UHFFFAOYSA-N
MW337.30 g/mol
LogP3.40
Rot. Bonds6

About 4-(1-hydroxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile

4-(1-hydroxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile (PubChem CID 11709805) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is 4-(1-hydroxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1-hydroxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile
PubChem CID11709805
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC Name4-(1-hydroxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OC(CO)COc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C17H14F3NO3/c18-17(19,20)16-8-14(7-6-12(16)9-21)24-15(10-22)11-23-13-4-2-1-3-5-13/h1-8,15,22H,10-11H2
InChIKeyNHYLIIGQPNKZDV-UHFFFAOYSA-N
XLogP3.40
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S)-1-methoxy-3-phenoxypropan-2-yl]oxy-2-(trifluoromethyl)benzonitrile
CID 11681847
4-[1-[4-(aminomethyl)-3-(trifluoromethyl)phenoxy]pentan-2-yloxy]-2-(trifluoromethyl)benzonitrile
CID 143126220
4-(2-hydroxyethoxy)-2-(trifluoromethyl)benzonitrile
CID 43138569
4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
CID 11546106
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile
CID 11517854
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile
CID 11662506
4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile
CID 61102092
4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile
CID 11448692
4-[[(2R)-3-(4-cyanophenoxy)-2-hydroxypropyl]amino]-2-(trifluoromethyl)benzonitrile
CID 126600299
4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)benzonitrile
CID 82788933
4-[2-[4-(methyliminomethyl)-3-(trifluoromethyl)phenoxy]but-3-enoxy]-2-(trifluoromethyl)benzonitrile
CID 162581460
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1-hydroxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile (CID 11709805) is 4-(1-hydroxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1-hydroxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1-hydroxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(OC(CO)COc2ccccc2)cc1C(F)(F)F.
What is the InChIKey of 4-(1-hydroxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is NHYLIIGQPNKZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3/c18-17(19,20)16-8-14(7-6-12(16)9-21)24-15(10-22)11-23-13-4-2-1-3-5-13/h1-8,15,22H,10-11H2.
What are the key properties of 4-(1-hydroxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile?
4-(1-hydroxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 337.30 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-3-phenoxypropan-2-yl)oxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11709805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).