5-(1,1-difluoroprop-2-enyl)-3,7-dimethyl-1H-indole

C13H13F2N — CID 162613845

IUPAC5-(1,1-difluoroprop-2-enyl)-3,7-dimethyl-1H-indole
SMILESC=CC(F)(F)c1cc(C)c2[nH]cc(C)c2c1
InChIInChI=1S/C13H13F2N/c1-4-13(14,15)10-5-8(2)12-11(6-10)9(3)7-16-12/h4-7,16H,1H2,2-3H3
InChIKeyUQHNXXRBSXVVDK-UHFFFAOYSA-N
MW221.25 g/mol
LogP4.06
Rot. Bonds2

About 5-(1,1-difluoroprop-2-enyl)-3,7-dimethyl-1H-indole

5-(1,1-difluoroprop-2-enyl)-3,7-dimethyl-1H-indole (PubChem CID 162613845) has the molecular formula C13H13F2N and a molecular weight of 221.25 g/mol. Its IUPAC name is 5-(1,1-difluoroprop-2-enyl)-3,7-dimethyl-1H-indole.

Molecular Properties

Compound Name5-(1,1-difluoroprop-2-enyl)-3,7-dimethyl-1H-indole
PubChem CID162613845
Molecular FormulaC13H13F2N
Molecular Weight221.25 g/mol
Exact Mass221.10
IUPAC Name5-(1,1-difluoroprop-2-enyl)-3,7-dimethyl-1H-indole
SMILESC=CC(F)(F)c1cc(C)c2[nH]cc(C)c2c1
InChIInChI=1S/C13H13F2N/c1-4-13(14,15)10-5-8(2)12-11(6-10)9(3)7-16-12/h4-7,16H,1H2,2-3H3
InChIKeyUQHNXXRBSXVVDK-UHFFFAOYSA-N
XLogP4.06
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroprop-2-enyl)-3,7-dimethyl-1H-indole?
The IUPAC name of 5-(1,1-difluoroprop-2-enyl)-3,7-dimethyl-1H-indole (CID 162613845) is 5-(1,1-difluoroprop-2-enyl)-3,7-dimethyl-1H-indole.
What is the SMILES notation for 5-(1,1-difluoroprop-2-enyl)-3,7-dimethyl-1H-indole?
The canonical SMILES for 5-(1,1-difluoroprop-2-enyl)-3,7-dimethyl-1H-indole is C=CC(F)(F)c1cc(C)c2[nH]cc(C)c2c1.
What is the InChIKey of 5-(1,1-difluoroprop-2-enyl)-3,7-dimethyl-1H-indole?
The InChIKey is UQHNXXRBSXVVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N/c1-4-13(14,15)10-5-8(2)12-11(6-10)9(3)7-16-12/h4-7,16H,1H2,2-3H3.
What are the key properties of 5-(1,1-difluoroprop-2-enyl)-3,7-dimethyl-1H-indole?
5-(1,1-difluoroprop-2-enyl)-3,7-dimethyl-1H-indole has a molecular weight of 221.25 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroprop-2-enyl)-3,7-dimethyl-1H-indole is sourced from PubChem (CID 162613845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).