4-[[(2R)-3-(4-cyanophenoxy)-2-hydroxypropyl]amino]-2-(trifluoromethyl)benzonitrile

C18H14F3N3O2 — CID 126600299

IUPAC4-[[(2R)-3-(4-cyanophenoxy)-2-hydroxypropyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OC[C@H](O)CNc2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H14F3N3O2/c19-18(20,21)17-7-14(4-3-13(17)9-23)24-10-15(25)11-26-16-5-1-12(8-22)2-6-16/h1-7,15,24-25H,10-11H2/t15-/m1/s1
InChIKeyWFFKTXHHHPXABY-OAHLLOKOSA-N
MW361.32 g/mol
LogP3.30
Rot. Bonds6

About 4-[[(2R)-3-(4-cyanophenoxy)-2-hydroxypropyl]amino]-2-(trifluoromethyl)benzonitrile

4-[[(2R)-3-(4-cyanophenoxy)-2-hydroxypropyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 126600299) has the molecular formula C18H14F3N3O2 and a molecular weight of 361.32 g/mol. Its IUPAC name is 4-[[(2R)-3-(4-cyanophenoxy)-2-hydroxypropyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[(2R)-3-(4-cyanophenoxy)-2-hydroxypropyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID126600299
Molecular FormulaC18H14F3N3O2
Molecular Weight361.32 g/mol
Exact Mass361.10
IUPAC Name4-[[(2R)-3-(4-cyanophenoxy)-2-hydroxypropyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OC[C@H](O)CNc2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H14F3N3O2/c19-18(20,21)17-7-14(4-3-13(17)9-23)24-10-15(25)11-26-16-5-1-12(8-22)2-6-16/h1-7,15,24-25H,10-11H2/t15-/m1/s1
InChIKeyWFFKTXHHHPXABY-OAHLLOKOSA-N
XLogP3.30
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
4-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 79098279
4-[(2-cyclopentyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 133306946
4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]-2-(trifluoromethyl)benzonitrile
CID 63905154
3-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]benzonitrile
CID 60721678
4-[[4-(4-cyanophenoxy)-3-hydroxyoxolan-3-yl]methylamino]-2-(trifluoromethyl)benzonitrile
CID 24899212
4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]amino]benzonitrile
CID 60900095
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile
CID 65107302
4-[2-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propoxy]benzonitrile
CID 65106102
4-[[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino]-2-(trifluoromethyl)benzonitrile
CID 46937071
3-[[4-cyano-3-(trifluoromethyl)anilino]methyl]pentanoic acid
CID 81066678

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-3-(4-cyanophenoxy)-2-hydroxypropyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[(2R)-3-(4-cyanophenoxy)-2-hydroxypropyl]amino]-2-(trifluoromethyl)benzonitrile (CID 126600299) is 4-[[(2R)-3-(4-cyanophenoxy)-2-hydroxypropyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[(2R)-3-(4-cyanophenoxy)-2-hydroxypropyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[(2R)-3-(4-cyanophenoxy)-2-hydroxypropyl]amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(OC[C@H](O)CNc2ccc(C#N)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[(2R)-3-(4-cyanophenoxy)-2-hydroxypropyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is WFFKTXHHHPXABY-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H14F3N3O2/c19-18(20,21)17-7-14(4-3-13(17)9-23)24-10-15(25)11-26-16-5-1-12(8-22)2-6-16/h1-7,15,24-25H,10-11H2/t15-/m1/s1.
What are the key properties of 4-[[(2R)-3-(4-cyanophenoxy)-2-hydroxypropyl]amino]-2-(trifluoromethyl)benzonitrile?
4-[[(2R)-3-(4-cyanophenoxy)-2-hydroxypropyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 361.32 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-3-(4-cyanophenoxy)-2-hydroxypropyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 126600299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).