4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(1-hydroxypropan-2-yloxy)benzonitrile

C17H13ClF3NO3 — CID 70567304

IUPAC4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(1-hydroxypropan-2-yloxy)benzonitrile
SMILESCC(CO)Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1C#N
InChIInChI=1S/C17H13ClF3NO3/c1-10(9-23)24-16-7-13(4-2-11(16)8-22)25-15-5-3-12(6-14(15)18)17(19,20)21/h2-7,10,23H,9H2,1H3
InChIKeyPCPNVWDMVHRZEH-UHFFFAOYSA-N
MW371.74 g/mol
LogP4.78
Rot. Bonds5

About 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(1-hydroxypropan-2-yloxy)benzonitrile

4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(1-hydroxypropan-2-yloxy)benzonitrile (PubChem CID 70567304) has the molecular formula C17H13ClF3NO3 and a molecular weight of 371.74 g/mol. Its IUPAC name is 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(1-hydroxypropan-2-yloxy)benzonitrile.

Molecular Properties

Compound Name4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(1-hydroxypropan-2-yloxy)benzonitrile
PubChem CID70567304
Molecular FormulaC17H13ClF3NO3
Molecular Weight371.74 g/mol
Exact Mass371.05
IUPAC Name4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(1-hydroxypropan-2-yloxy)benzonitrile
SMILESCC(CO)Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1C#N
InChIInChI=1S/C17H13ClF3NO3/c1-10(9-23)24-16-7-13(4-2-11(16)8-22)25-15-5-3-12(6-14(15)18)17(19,20)21/h2-7,10,23H,9H2,1H3
InChIKeyPCPNVWDMVHRZEH-UHFFFAOYSA-N
XLogP4.78
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.74
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanenitrile
CID 20536118
methyl 2-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]-4-cyanophenoxy]propanoate
CID 70569196
2-[2-chloro-4-(trifluoromethyl)phenoxy]benzonitrile
CID 83409482
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylphenoxy]acetonitrile
CID 20536126
1-(4-tert-butylphenoxy)-2-chloro-4-(trifluoromethyl)benzene
CID 70799689
2-[4-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]propanoyl chloride
CID 13237071
4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(3-chlorophenyl)-3-oxopentanenitrile
CID 22904832
4-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenoxy]-2-(2,6-dichlorophenyl)-3-oxopentanenitrile
CID 22904762
2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 15574482
2-[7-[2-chloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoyl chloride
CID 54189653
2-bromo-3-[2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]propanenitrile
CID 88623860
4-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 12940613

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(1-hydroxypropan-2-yloxy)benzonitrile?
The IUPAC name of 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(1-hydroxypropan-2-yloxy)benzonitrile (CID 70567304) is 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(1-hydroxypropan-2-yloxy)benzonitrile.
What is the SMILES notation for 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(1-hydroxypropan-2-yloxy)benzonitrile?
The canonical SMILES for 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(1-hydroxypropan-2-yloxy)benzonitrile is CC(CO)Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1C#N.
What is the InChIKey of 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(1-hydroxypropan-2-yloxy)benzonitrile?
The InChIKey is PCPNVWDMVHRZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3NO3/c1-10(9-23)24-16-7-13(4-2-11(16)8-22)25-15-5-3-12(6-14(15)18)17(19,20)21/h2-7,10,23H,9H2,1H3.
What are the key properties of 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(1-hydroxypropan-2-yloxy)benzonitrile?
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(1-hydroxypropan-2-yloxy)benzonitrile has a molecular weight of 371.74 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(1-hydroxypropan-2-yloxy)benzonitrile is sourced from PubChem (CID 70567304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).