6-[(2S)-2-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]isoquinoline-1-carbonitrile

C15H12F3N3O — CID 122668461

IUPAC6-[(2S)-2-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]isoquinoline-1-carbonitrile
SMILESN#Cc1nccc2cc(N3CC[C@H]3C(O)C(F)(F)F)ccc12
InChIInChI=1S/C15H12F3N3O/c16-15(17,18)14(22)13-4-6-21(13)10-1-2-11-9(7-10)3-5-20-12(11)8-19/h1-3,5,7,13-14,22H,4,6H2/t13-,14?/m0/s1
InChIKeyNCBNAXSTWUUJBO-LSLKUGRBSA-N
MW307.28 g/mol
LogP2.61
Rot. Bonds2

About 6-[(2S)-2-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]isoquinoline-1-carbonitrile

6-[(2S)-2-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]isoquinoline-1-carbonitrile (PubChem CID 122668461) has the molecular formula C15H12F3N3O and a molecular weight of 307.28 g/mol. Its IUPAC name is 6-[(2S)-2-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name6-[(2S)-2-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]isoquinoline-1-carbonitrile
PubChem CID122668461
Molecular FormulaC15H12F3N3O
Molecular Weight307.28 g/mol
Exact Mass307.09
IUPAC Name6-[(2S)-2-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]isoquinoline-1-carbonitrile
SMILESN#Cc1nccc2cc(N3CC[C@H]3C(O)C(F)(F)F)ccc12
InChIInChI=1S/C15H12F3N3O/c16-15(17,18)14(22)13-4-6-21(13)10-1-2-11-9(7-10)3-5-20-12(11)8-19/h1-3,5,7,13-14,22H,4,6H2/t13-,14?/m0/s1
InChIKeyNCBNAXSTWUUJBO-LSLKUGRBSA-N
XLogP2.61
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]isoquinoline-1-carbonitrile?
The IUPAC name of 6-[(2S)-2-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]isoquinoline-1-carbonitrile (CID 122668461) is 6-[(2S)-2-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]isoquinoline-1-carbonitrile.
What is the SMILES notation for 6-[(2S)-2-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]isoquinoline-1-carbonitrile?
The canonical SMILES for 6-[(2S)-2-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]isoquinoline-1-carbonitrile is N#Cc1nccc2cc(N3CC[C@H]3C(O)C(F)(F)F)ccc12.
What is the InChIKey of 6-[(2S)-2-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]isoquinoline-1-carbonitrile?
The InChIKey is NCBNAXSTWUUJBO-LSLKUGRBSA-N. The full InChI is InChI=1S/C15H12F3N3O/c16-15(17,18)14(22)13-4-6-21(13)10-1-2-11-9(7-10)3-5-20-12(11)8-19/h1-3,5,7,13-14,22H,4,6H2/t13-,14?/m0/s1.
What are the key properties of 6-[(2S)-2-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]isoquinoline-1-carbonitrile?
6-[(2S)-2-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]isoquinoline-1-carbonitrile has a molecular weight of 307.28 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]isoquinoline-1-carbonitrile is sourced from PubChem (CID 122668461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).