4-[[4-(4-cyanophenoxy)-3-hydroxyoxolan-3-yl]methylamino]-2-(trifluoromethyl)benzonitrile

C20H16F3N3O3 — CID 24899212

IUPAC4-[[4-(4-cyanophenoxy)-3-hydroxyoxolan-3-yl]methylamino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OC2COCC2(O)CNc2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H16F3N3O3/c21-20(22,23)17-7-15(4-3-14(17)9-25)26-11-19(27)12-28-10-18(19)29-16-5-1-13(8-24)2-6-16/h1-7,18,26-27H,10-12H2
InChIKeyRBIISISWNFLEHZ-UHFFFAOYSA-N
MW403.36 g/mol
LogP3.07
Rot. Bonds5

About 4-[[4-(4-cyanophenoxy)-3-hydroxyoxolan-3-yl]methylamino]-2-(trifluoromethyl)benzonitrile

4-[[4-(4-cyanophenoxy)-3-hydroxyoxolan-3-yl]methylamino]-2-(trifluoromethyl)benzonitrile (PubChem CID 24899212) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is 4-[[4-(4-cyanophenoxy)-3-hydroxyoxolan-3-yl]methylamino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-cyanophenoxy)-3-hydroxyoxolan-3-yl]methylamino]-2-(trifluoromethyl)benzonitrile
PubChem CID24899212
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name4-[[4-(4-cyanophenoxy)-3-hydroxyoxolan-3-yl]methylamino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OC2COCC2(O)CNc2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H16F3N3O3/c21-20(22,23)17-7-15(4-3-14(17)9-25)26-11-19(27)12-28-10-18(19)29-16-5-1-13(8-24)2-6-16/h1-7,18,26-27H,10-12H2
InChIKeyRBIISISWNFLEHZ-UHFFFAOYSA-N
XLogP3.07
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxyoxolane-3-carboxamide
CID 24899211
4-[[(2R)-3-(4-cyanophenoxy)-2-hydroxypropyl]amino]-2-(trifluoromethyl)benzonitrile
CID 126600299
4-[(4-methoxyoxan-4-yl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 133399975
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
4-[(1-methoxycyclobutyl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 103989797
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
4-[(2,5-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 56553972
4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 115637530
4-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 79098279
4-(thian-4-ylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 115625277
4-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-2-(trifluoromethyl)benzonitrile
CID 106254337

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-cyanophenoxy)-3-hydroxyoxolan-3-yl]methylamino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[4-(4-cyanophenoxy)-3-hydroxyoxolan-3-yl]methylamino]-2-(trifluoromethyl)benzonitrile (CID 24899212) is 4-[[4-(4-cyanophenoxy)-3-hydroxyoxolan-3-yl]methylamino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[4-(4-cyanophenoxy)-3-hydroxyoxolan-3-yl]methylamino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[4-(4-cyanophenoxy)-3-hydroxyoxolan-3-yl]methylamino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(OC2COCC2(O)CNc2ccc(C#N)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[4-(4-cyanophenoxy)-3-hydroxyoxolan-3-yl]methylamino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is RBIISISWNFLEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c21-20(22,23)17-7-15(4-3-14(17)9-25)26-11-19(27)12-28-10-18(19)29-16-5-1-13(8-24)2-6-16/h1-7,18,26-27H,10-12H2.
What are the key properties of 4-[[4-(4-cyanophenoxy)-3-hydroxyoxolan-3-yl]methylamino]-2-(trifluoromethyl)benzonitrile?
4-[[4-(4-cyanophenoxy)-3-hydroxyoxolan-3-yl]methylamino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 403.36 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-cyanophenoxy)-3-hydroxyoxolan-3-yl]methylamino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 24899212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).