(11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene

C14H19F4N3O — CID 155360561

IUPAC(11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene
SMILESFC(F)COC[C@H]1CCC(F)(F)c2c3c(nn2C1)CCNC3
InChIInChI=1S/C14H19F4N3O/c15-12(16)8-22-7-9-1-3-14(17,18)13-10-5-19-4-2-11(10)20-21(13)6-9/h9,12,19H,1-8H2/t9-/m0/s1
InChIKeyQRMVHSCZZRXBIZ-VIFPVBQESA-N
MW321.32 g/mol
LogP2.31
Rot. Bonds4

About (11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene

(11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene (PubChem CID 155360561) has the molecular formula C14H19F4N3O and a molecular weight of 321.32 g/mol. Its IUPAC name is (11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene.

Molecular Properties

Compound Name(11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene
PubChem CID155360561
Molecular FormulaC14H19F4N3O
Molecular Weight321.32 g/mol
Exact Mass321.15
IUPAC Name(11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene
SMILESFC(F)COC[C@H]1CCC(F)(F)c2c3c(nn2C1)CCNC3
InChIInChI=1S/C14H19F4N3O/c15-12(16)8-22-7-9-1-3-14(17,18)13-10-5-19-4-2-11(10)20-21(13)6-9/h9,12,19H,1-8H2/t9-/m0/s1
InChIKeyQRMVHSCZZRXBIZ-VIFPVBQESA-N
XLogP2.31
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene?
The IUPAC name of (11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene (CID 155360561) is (11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene.
What is the SMILES notation for (11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene?
The canonical SMILES for (11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene is FC(F)COC[C@H]1CCC(F)(F)c2c3c(nn2C1)CCNC3.
What is the InChIKey of (11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene?
The InChIKey is QRMVHSCZZRXBIZ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19F4N3O/c15-12(16)8-22-7-9-1-3-14(17,18)13-10-5-19-4-2-11(10)20-21(13)6-9/h9,12,19H,1-8H2/t9-/m0/s1.
What are the key properties of (11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene?
(11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene has a molecular weight of 321.32 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-11-(2,2-difluoroethoxymethyl)-14,14-difluoro-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene is sourced from PubChem (CID 155360561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).