3-[[4,4,4-trifluoro-3-hydroxy-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-2-yl]amino]benzonitrile

C19H15F7N2O2 — CID 87791948

IUPAC3-[[4,4,4-trifluoro-3-hydroxy-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-2-yl]amino]benzonitrile
SMILESN#Cc1cccc(NC(Cc2cccc(OC(F)(F)C(F)F)c2)C(O)C(F)(F)F)c1
InChIInChI=1S/C19H15F7N2O2/c20-17(21)19(25,26)30-14-6-2-3-11(8-14)9-15(16(29)18(22,23)24)28-13-5-1-4-12(7-13)10-27/h1-8,15-17,28-29H,9H2
InChIKeyYYSRMCWQYASEJZ-UHFFFAOYSA-N
MW436.33 g/mol
LogP4.74
Rot. Bonds8

About 3-[[4,4,4-trifluoro-3-hydroxy-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-2-yl]amino]benzonitrile

3-[[4,4,4-trifluoro-3-hydroxy-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-2-yl]amino]benzonitrile (PubChem CID 87791948) has the molecular formula C19H15F7N2O2 and a molecular weight of 436.33 g/mol. Its IUPAC name is 3-[[4,4,4-trifluoro-3-hydroxy-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4,4,4-trifluoro-3-hydroxy-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-2-yl]amino]benzonitrile
PubChem CID87791948
Molecular FormulaC19H15F7N2O2
Molecular Weight436.33 g/mol
Exact Mass436.10
IUPAC Name3-[[4,4,4-trifluoro-3-hydroxy-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-2-yl]amino]benzonitrile
SMILESN#Cc1cccc(NC(Cc2cccc(OC(F)(F)C(F)F)c2)C(O)C(F)(F)F)c1
InChIInChI=1S/C19H15F7N2O2/c20-17(21)19(25,26)30-14-6-2-3-11(8-14)9-15(16(29)18(22,23)24)28-13-5-1-4-12(7-13)10-27/h1-8,15-17,28-29H,9H2
InChIKeyYYSRMCWQYASEJZ-UHFFFAOYSA-N
XLogP4.74
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-[[4,4,4-trifluoro-3-hydroxy-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-2-yl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(1,1,2,2-tetrafluoroethoxy)phenyl]cyanamide
CID 90187561
1-(3-cyanophenyl)-3-[(2R,3S)-4,4-difluoro-3-hydroxy-1-phenylbutan-2-yl]urea
CID 94819784
1-(3-cyanophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488782
(2R)-1,1,1-trifluoro-3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methylamino]propan-2-ol
CID 11955347
[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine
CID 18407225
2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine
CID 3053563
N-(3-cyanophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309828
3-(3,3,3-trifluoro-2-hydroxypropoxy)benzonitrile
CID 63901285
3-[(1-hydroxy-3-methoxypropan-2-yl)amino]benzonitrile
CID 106189087
1-heptyl-3-(1,1,2,2-tetrafluoroethoxy)benzene
CID 59545774
3-(2-fluoropropyl)benzonitrile
CID 117276196
methyl 4-[2-amino-1-hydroxy-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]benzoate
CID 22261714

Frequently Asked Questions

What is the IUPAC name of 3-[[4,4,4-trifluoro-3-hydroxy-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[4,4,4-trifluoro-3-hydroxy-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-2-yl]amino]benzonitrile (CID 87791948) is 3-[[4,4,4-trifluoro-3-hydroxy-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4,4,4-trifluoro-3-hydroxy-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4,4,4-trifluoro-3-hydroxy-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-2-yl]amino]benzonitrile is N#Cc1cccc(NC(Cc2cccc(OC(F)(F)C(F)F)c2)C(O)C(F)(F)F)c1.
What is the InChIKey of 3-[[4,4,4-trifluoro-3-hydroxy-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-2-yl]amino]benzonitrile?
The InChIKey is YYSRMCWQYASEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F7N2O2/c20-17(21)19(25,26)30-14-6-2-3-11(8-14)9-15(16(29)18(22,23)24)28-13-5-1-4-12(7-13)10-27/h1-8,15-17,28-29H,9H2.
What are the key properties of 3-[[4,4,4-trifluoro-3-hydroxy-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-2-yl]amino]benzonitrile?
3-[[4,4,4-trifluoro-3-hydroxy-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-2-yl]amino]benzonitrile has a molecular weight of 436.33 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,4,4-trifluoro-3-hydroxy-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-2-yl]amino]benzonitrile is sourced from PubChem (CID 87791948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).