2-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-(methylamino)acetic acid

C18H17F2NO2 — CID 83985430

IUPAC2-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-(methylamino)acetic acid
SMILESCNC(C(=O)O)C1c2ccc(F)cc2CCc2cc(F)ccc21
InChIInChI=1S/C18H17F2NO2/c1-21-17(18(22)23)16-14-6-4-12(19)8-10(14)2-3-11-9-13(20)5-7-15(11)16/h4-9,16-17,21H,2-3H2,1H3,(H,22,23)
InChIKeyDYRTWGFAQGPYSP-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.87
Rot. Bonds3

About 2-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-(methylamino)acetic acid

2-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-(methylamino)acetic acid (PubChem CID 83985430) has the molecular formula C18H17F2NO2 and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-(methylamino)acetic acid.

Molecular Properties

Compound Name2-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-(methylamino)acetic acid
PubChem CID83985430
Molecular FormulaC18H17F2NO2
Molecular Weight317.34 g/mol
Exact Mass317.12
IUPAC Name2-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-(methylamino)acetic acid
SMILESCNC(C(=O)O)C1c2ccc(F)cc2CCc2cc(F)ccc21
InChIInChI=1S/C18H17F2NO2/c1-21-17(18(22)23)16-14-6-4-12(19)8-10(14)2-3-11-9-13(20)5-7-15(11)16/h4-9,16-17,21H,2-3H2,1H3,(H,22,23)
InChIKeyDYRTWGFAQGPYSP-UHFFFAOYSA-N
XLogP2.87
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-(methylamino)acetic acid?
The IUPAC name of 2-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-(methylamino)acetic acid (CID 83985430) is 2-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-(methylamino)acetic acid.
What is the SMILES notation for 2-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-(methylamino)acetic acid?
The canonical SMILES for 2-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-(methylamino)acetic acid is CNC(C(=O)O)C1c2ccc(F)cc2CCc2cc(F)ccc21.
What is the InChIKey of 2-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-(methylamino)acetic acid?
The InChIKey is DYRTWGFAQGPYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO2/c1-21-17(18(22)23)16-14-6-4-12(19)8-10(14)2-3-11-9-13(20)5-7-15(11)16/h4-9,16-17,21H,2-3H2,1H3,(H,22,23).
What are the key properties of 2-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-(methylamino)acetic acid?
2-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-(methylamino)acetic acid has a molecular weight of 317.34 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-(methylamino)acetic acid is sourced from PubChem (CID 83985430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).