(11S)-14,14-difluoro-11-(fluoromethyl)-4-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol

C13H18F3N3O — CID 155352867

IUPAC(11S)-14,14-difluoro-11-(fluoromethyl)-4-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol
SMILESCN1CCc2nn3c(c2C1)C(F)(F)CC[C@@](O)(CF)C3
InChIInChI=1S/C13H18F3N3O/c1-18-5-2-10-9(6-18)11-13(15,16)4-3-12(20,7-14)8-19(11)17-10/h20H,2-8H2,1H3/t12-/m1/s1
InChIKeyLWDUGBOGQZPQQV-GFCCVEGCSA-N
MW289.30 g/mol
LogP1.46
Rot. Bonds1

About (11S)-14,14-difluoro-11-(fluoromethyl)-4-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol

(11S)-14,14-difluoro-11-(fluoromethyl)-4-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol (PubChem CID 155352867) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is (11S)-14,14-difluoro-11-(fluoromethyl)-4-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol.

Molecular Properties

Compound Name(11S)-14,14-difluoro-11-(fluoromethyl)-4-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol
PubChem CID155352867
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name(11S)-14,14-difluoro-11-(fluoromethyl)-4-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol
SMILESCN1CCc2nn3c(c2C1)C(F)(F)CC[C@@](O)(CF)C3
InChIInChI=1S/C13H18F3N3O/c1-18-5-2-10-9(6-18)11-13(15,16)4-3-12(20,7-14)8-19(11)17-10/h20H,2-8H2,1H3/t12-/m1/s1
InChIKeyLWDUGBOGQZPQQV-GFCCVEGCSA-N
XLogP1.46
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11S)-14,14-difluoro-11-(fluoromethyl)-4-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol?
The IUPAC name of (11S)-14,14-difluoro-11-(fluoromethyl)-4-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol (CID 155352867) is (11S)-14,14-difluoro-11-(fluoromethyl)-4-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol.
What is the SMILES notation for (11S)-14,14-difluoro-11-(fluoromethyl)-4-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol?
The canonical SMILES for (11S)-14,14-difluoro-11-(fluoromethyl)-4-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol is CN1CCc2nn3c(c2C1)C(F)(F)CC[C@@](O)(CF)C3.
What is the InChIKey of (11S)-14,14-difluoro-11-(fluoromethyl)-4-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol?
The InChIKey is LWDUGBOGQZPQQV-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-18-5-2-10-9(6-18)11-13(15,16)4-3-12(20,7-14)8-19(11)17-10/h20H,2-8H2,1H3/t12-/m1/s1.
What are the key properties of (11S)-14,14-difluoro-11-(fluoromethyl)-4-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol?
(11S)-14,14-difluoro-11-(fluoromethyl)-4-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol has a molecular weight of 289.30 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-14,14-difluoro-11-(fluoromethyl)-4-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-ol is sourced from PubChem (CID 155352867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).