2-fluoro-5-[(4S)-4,5,5-trifluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile

C16H9F7N2 — CID 162383413

IUPAC2-fluoro-5-[(4S)-4,5,5-trifluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile
SMILESN#Cc1cc(-n2cc(C(F)(F)F)c3c2CCC(F)(F)[C@H]3F)ccc1F
InChIInChI=1S/C16H9F7N2/c17-11-2-1-9(5-8(11)6-24)25-7-10(16(21,22)23)13-12(25)3-4-15(19,20)14(13)18/h1-2,5,7,14H,3-4H2/t14-/m0/s1
InChIKeyGFOBNDWRJRFBCW-AWEZNQCLSA-N
MW362.25 g/mol
LogP5.10
Rot. Bonds1

About 2-fluoro-5-[(4S)-4,5,5-trifluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile

2-fluoro-5-[(4S)-4,5,5-trifluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile (PubChem CID 162383413) has the molecular formula C16H9F7N2 and a molecular weight of 362.25 g/mol. Its IUPAC name is 2-fluoro-5-[(4S)-4,5,5-trifluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(4S)-4,5,5-trifluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile
PubChem CID162383413
Molecular FormulaC16H9F7N2
Molecular Weight362.25 g/mol
Exact Mass362.07
IUPAC Name2-fluoro-5-[(4S)-4,5,5-trifluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile
SMILESN#Cc1cc(-n2cc(C(F)(F)F)c3c2CCC(F)(F)[C@H]3F)ccc1F
InChIInChI=1S/C16H9F7N2/c17-11-2-1-9(5-8(11)6-24)25-7-10(16(21,22)23)13-12(25)3-4-15(19,20)14(13)18/h1-2,5,7,14H,3-4H2/t14-/m0/s1
InChIKeyGFOBNDWRJRFBCW-AWEZNQCLSA-N
XLogP5.10
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.25
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4S)-4,5,5-trifluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(4S)-4,5,5-trifluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile (CID 162383413) is 2-fluoro-5-[(4S)-4,5,5-trifluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(4S)-4,5,5-trifluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(4S)-4,5,5-trifluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile is N#Cc1cc(-n2cc(C(F)(F)F)c3c2CCC(F)(F)[C@H]3F)ccc1F.
What is the InChIKey of 2-fluoro-5-[(4S)-4,5,5-trifluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile?
The InChIKey is GFOBNDWRJRFBCW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H9F7N2/c17-11-2-1-9(5-8(11)6-24)25-7-10(16(21,22)23)13-12(25)3-4-15(19,20)14(13)18/h1-2,5,7,14H,3-4H2/t14-/m0/s1.
What are the key properties of 2-fluoro-5-[(4S)-4,5,5-trifluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile?
2-fluoro-5-[(4S)-4,5,5-trifluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile has a molecular weight of 362.25 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4S)-4,5,5-trifluoro-3-(trifluoromethyl)-6,7-dihydro-4H-indol-1-yl]benzonitrile is sourced from PubChem (CID 162383413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).