3-[[7-(1,1-difluoroethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile

C18H12F5NO2 — CID 134254628

IUPAC3-[[7-(1,1-difluoroethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
SMILESCC(F)(F)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(O)C(F)(F)C2
InChIInChI=1S/C18H12F5NO2/c1-17(20,21)13-2-3-14(12-7-18(22,23)16(25)15(12)13)26-11-5-9(8-24)4-10(19)6-11/h2-6,16,25H,7H2,1H3
InChIKeyKCFJWWBAGKEEQI-UHFFFAOYSA-N
MW369.29 g/mol
LogP4.83
Rot. Bonds3

About 3-[[7-(1,1-difluoroethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile

3-[[7-(1,1-difluoroethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile (PubChem CID 134254628) has the molecular formula C18H12F5NO2 and a molecular weight of 369.29 g/mol. Its IUPAC name is 3-[[7-(1,1-difluoroethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[7-(1,1-difluoroethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
PubChem CID134254628
Molecular FormulaC18H12F5NO2
Molecular Weight369.29 g/mol
Exact Mass369.08
IUPAC Name3-[[7-(1,1-difluoroethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
SMILESCC(F)(F)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(O)C(F)(F)C2
InChIInChI=1S/C18H12F5NO2/c1-17(20,21)13-2-3-14(12-7-18(22,23)16(25)15(12)13)26-11-5-9(8-24)4-10(19)6-11/h2-6,16,25H,7H2,1H3
InChIKeyKCFJWWBAGKEEQI-UHFFFAOYSA-N
XLogP4.83
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.29
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[7-(1,1-difluoroethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile 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

Imdatifan
CID 155214362
(1R)-4-(3,5-difluorophenoxy)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol
CID 122506276
4-(5-(Hydroxymethyl)-2-methoxyphenoxy)-2-(trifluoromethyl)benzonitrile
CID 11566011
3-fluoro-5-(((1R,2S,2aS)-1,2,3,3,4,4-hexafluoro-2a-hydroxy-2,2a,3,4-tetrahydro-1H-cyclopenta[cd]inden-7-yl)oxy)benzonitrile
CID 155232523
2-(5-Hydroxypentoxy)-9-(trifluoromethyl)fluoren-9-ol
CID 59492843
2-(4-Hydroxybutoxy)-4-(hydroxymethyl)-9-(trifluoromethyl)fluoren-9-ol
CID 59493174
(3S)-7-(3,5-difluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile
CID 117946995
3-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 117947104
(3S)-7-(3-chloro-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile
CID 130289670
3-Fluoro-5-((3,3,4,4-tetrafluoro-2a-hydroxy-2,2a,3,4-tetrahydrospiro[cyclopenta[cd]indene-1,1'-cyclopropan]-7-yl)oxy)benzonitrile
CID 155214315
3-fluoro-5-((1,3,3,4,4-pentafluoro-2a-hydroxy-1-methyl-2,2a,3,4-tetrahydro-1H-cyclopenta[cd]inden-7-yl)oxy)benzonitrile
CID 155214321
3-fluoro-5-((3,3,4,4-tetrafluoro-2a-hydroxy-2,2a,3,4-tetrahydro-1H-cyclopenta[cd]inden-7-yl)oxy)benzonitrile
CID 155214331

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(1,1-difluoroethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile?
The IUPAC name of 3-[[7-(1,1-difluoroethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile (CID 134254628) is 3-[[7-(1,1-difluoroethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[[7-(1,1-difluoroethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile?
The canonical SMILES for 3-[[7-(1,1-difluoroethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile is CC(F)(F)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(O)C(F)(F)C2.
What is the InChIKey of 3-[[7-(1,1-difluoroethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile?
The InChIKey is KCFJWWBAGKEEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F5NO2/c1-17(20,21)13-2-3-14(12-7-18(22,23)16(25)15(12)13)26-11-5-9(8-24)4-10(19)6-11/h2-6,16,25H,7H2,1H3.
What are the key properties of 3-[[7-(1,1-difluoroethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile?
3-[[7-(1,1-difluoroethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile has a molecular weight of 369.29 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(1,1-difluoroethyl)-2,2-difluoro-1-hydroxy-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile is sourced from PubChem (CID 134254628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).