14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid

C14H18F3N3O3 — CID 155341603

IUPAC14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
SMILESCC1Cc2nn3c(c2CN1C(=O)O)C(F)(F)CC(O)(CF)CC3
InChIInChI=1S/C14H18F3N3O3/c1-8-4-10-9(5-19(8)12(21)22)11-14(16,17)6-13(23,7-15)2-3-20(11)18-10/h8,23H,2-7H2,1H3,(H,21,22)
InChIKeyZMBPRUFQZQDOBK-UHFFFAOYSA-N
MW333.31 g/mol
LogP1.89
Rot. Bonds1

About 14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid

14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid (PubChem CID 155341603) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is 14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid.

Molecular Properties

Compound Name14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
PubChem CID155341603
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Name14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
SMILESCC1Cc2nn3c(c2CN1C(=O)O)C(F)(F)CC(O)(CF)CC3
InChIInChI=1S/C14H18F3N3O3/c1-8-4-10-9(5-19(8)12(21)22)11-14(16,17)6-13(23,7-15)2-3-20(11)18-10/h8,23H,2-7H2,1H3,(H,21,22)
InChIKeyZMBPRUFQZQDOBK-UHFFFAOYSA-N
XLogP1.89
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341272
14,14-Difluoro-11-(methylsulfonyloxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 155341281
tert-butyl (5R,12R)-14,14-difluoro-12-hydroxy-12-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341289
Tert-butyl 14,14-difluoro-11-(fluoromethyl)-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341290
Tert-butyl 14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341291
tert-butyl (5R,11R)-14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341292
tert-butyl (11S)-14,14-difluoro-11-(fluoromethyl)-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341293
tert-butyl (5R)-14,14-difluoro-11-hydroxy-11-(hydroxymethyl)-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341294
Tert-butyl 11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341299
tert-butyl (5R,11R)-11-ethynyl-14,14-difluoro-11-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341301
11-(Aminomethyl)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 155341304
Tert-butyl 11-ethenyl-14,14-difluoro-11-hydroxy-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341325

Frequently Asked Questions

What is the IUPAC name of 14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?
The IUPAC name of 14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid (CID 155341603) is 14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid.
What is the SMILES notation for 14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?
The canonical SMILES for 14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid is CC1Cc2nn3c(c2CN1C(=O)O)C(F)(F)CC(O)(CF)CC3.
What is the InChIKey of 14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?
The InChIKey is ZMBPRUFQZQDOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c1-8-4-10-9(5-19(8)12(21)22)11-14(16,17)6-13(23,7-15)2-3-20(11)18-10/h8,23H,2-7H2,1H3,(H,21,22).
What are the key properties of 14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?
14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid has a molecular weight of 333.31 g/mol, XLogP of 1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-difluoro-12-(fluoromethyl)-12-hydroxy-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid is sourced from PubChem (CID 155341603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).