3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile

C16H10F6N2O — CID 175915661

IUPAC3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(-n2cc(C(F)(F)F)c3c2CCC(F)(F)C3O)c1F
InChIInChI=1S/C16H10F6N2O/c17-13-8(6-23)2-1-3-11(13)24-7-9(16(20,21)22)12-10(24)4-5-15(18,19)14(12)25/h1-3,7,14,25H,4-5H2
InChIKeyFTQCFTNEBPKIMV-UHFFFAOYSA-N
MW360.26 g/mol
LogP4.12
Rot. Bonds1

About 3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile

3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile (PubChem CID 175915661) has the molecular formula C16H10F6N2O and a molecular weight of 360.26 g/mol. Its IUPAC name is 3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile
PubChem CID175915661
Molecular FormulaC16H10F6N2O
Molecular Weight360.26 g/mol
Exact Mass360.07
IUPAC Name3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(-n2cc(C(F)(F)F)c3c2CCC(F)(F)C3O)c1F
InChIInChI=1S/C16H10F6N2O/c17-13-8(6-23)2-1-3-11(13)24-7-9(16(20,21)22)12-10(24)4-5-15(18,19)14(12)25/h1-3,7,14,25H,4-5H2
InChIKeyFTQCFTNEBPKIMV-UHFFFAOYSA-N
XLogP4.12
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile?
The IUPAC name of 3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile (CID 175915661) is 3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile is N#Cc1cccc(-n2cc(C(F)(F)F)c3c2CCC(F)(F)C3O)c1F.
What is the InChIKey of 3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile?
The InChIKey is FTQCFTNEBPKIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6N2O/c17-13-8(6-23)2-1-3-11(13)24-7-9(16(20,21)22)12-10(24)4-5-15(18,19)14(12)25/h1-3,7,14,25H,4-5H2.
What are the key properties of 3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile?
3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile has a molecular weight of 360.26 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,5-difluoro-4-hydroxy-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 175915661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).