1,1-difluoro-2-methoxyethane;14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene

C14H21F4N3O — CID 155727961

IUPAC1,1-difluoro-2-methoxyethane;14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene
SMILESCOCC(F)F.FC1(F)CCCCn2nc3c(c21)CNCC3
InChIInChI=1S/C11H15F2N3.C3H6F2O/c12-11(13)4-1-2-6-16-10(11)8-7-14-5-3-9(8)15-16;1-6-2-3(4)5/h14H,1-7H2;3H,2H2,1H3
InChIKeyUGLAEABQNKSUCY-UHFFFAOYSA-N
MW323.33 g/mol
LogP2.70
Rot. Bonds2

About 1,1-difluoro-2-methoxyethane;14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene

1,1-difluoro-2-methoxyethane;14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene (PubChem CID 155727961) has the molecular formula C14H21F4N3O and a molecular weight of 323.33 g/mol. Its IUPAC name is 1,1-difluoro-2-methoxyethane;14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene.

Molecular Properties

Compound Name1,1-difluoro-2-methoxyethane;14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene
PubChem CID155727961
Molecular FormulaC14H21F4N3O
Molecular Weight323.33 g/mol
Exact Mass323.16
IUPAC Name1,1-difluoro-2-methoxyethane;14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene
SMILESCOCC(F)F.FC1(F)CCCCn2nc3c(c21)CNCC3
InChIInChI=1S/C11H15F2N3.C3H6F2O/c12-11(13)4-1-2-6-16-10(11)8-7-14-5-3-9(8)15-16;1-6-2-3(4)5/h14H,1-7H2;3H,2H2,1H3
InChIKeyUGLAEABQNKSUCY-UHFFFAOYSA-N
XLogP2.70
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene
CID 155360561
14,14-difluoro-12-(fluoromethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene
CID 155352784
14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-12-ol
CID 175201591
tert-butyl 14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;methyl N-methylcarbamate
CID 155728004
14-fluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene
CID 155352887
4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7,13-triene
CID 175767396
2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 103151390
(2-propan-2-yl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methanamine
CID 112711119
5-methyl-3,5,10,11,15-pentazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),3,11-tetraene
CID 155350244
[(5R)-14,14-difluoro-5-methyl-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-11-yl]methanol
CID 155359559
tert-butyl (11S)-11,14,14-trifluoro-11-(hydroxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341625
tert-butyl 14,14-difluoro-11-(methylsulfonyloxymethyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
CID 155341457

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-methoxyethane;14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene?
The IUPAC name of 1,1-difluoro-2-methoxyethane;14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene (CID 155727961) is 1,1-difluoro-2-methoxyethane;14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene.
What is the SMILES notation for 1,1-difluoro-2-methoxyethane;14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene?
The canonical SMILES for 1,1-difluoro-2-methoxyethane;14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene is COCC(F)F.FC1(F)CCCCn2nc3c(c21)CNCC3.
What is the InChIKey of 1,1-difluoro-2-methoxyethane;14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene?
The InChIKey is UGLAEABQNKSUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3.C3H6F2O/c12-11(13)4-1-2-6-16-10(11)8-7-14-5-3-9(8)15-16;1-6-2-3(4)5/h14H,1-7H2;3H,2H2,1H3.
What are the key properties of 1,1-difluoro-2-methoxyethane;14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene?
1,1-difluoro-2-methoxyethane;14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene has a molecular weight of 323.33 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-methoxyethane;14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene is sourced from PubChem (CID 155727961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).