CID 174989116

C13H18BrF2GeO — CID 174989116

IUPAC—
SMILESCC(C)[Ge](COc1cc(F)c(F)cc1Br)C(C)C
InChIInChI=1S/C13H18BrF2GeO/c1-8(2)17(9(3)4)7-18-13-6-12(16)11(15)5-10(13)14/h5-6,8-9H,7H2,1-4H3
InChIKeyHMZIQTJQLGUNKX-UHFFFAOYSA-N
MW380.80 g/mol
LogP4.96
Rot. Bonds5

About CID 174989116

CID 174989116 (PubChem CID 174989116) has the molecular formula C13H18BrF2GeO and a molecular weight of 380.80 g/mol.

Molecular Properties

Compound NameCID 174989116
PubChem CID174989116
Molecular FormulaC13H18BrF2GeO
Molecular Weight380.80 g/mol
Exact Mass380.97
IUPAC Name—
SMILESCC(C)[Ge](COc1cc(F)c(F)cc1Br)C(C)C
InChIInChI=1S/C13H18BrF2GeO/c1-8(2)17(9(3)4)7-18-13-6-12(16)11(15)5-10(13)14/h5-6,8-9H,7H2,1-4H3
InChIKeyHMZIQTJQLGUNKX-UHFFFAOYSA-N
XLogP4.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.80
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174989116?
The IUPAC name of CID 174989116 (CID 174989116) is not available.
What is the SMILES notation for CID 174989116?
The canonical SMILES for CID 174989116 is CC(C)[Ge](COc1cc(F)c(F)cc1Br)C(C)C.
What is the InChIKey of CID 174989116?
The InChIKey is HMZIQTJQLGUNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2GeO/c1-8(2)17(9(3)4)7-18-13-6-12(16)11(15)5-10(13)14/h5-6,8-9H,7H2,1-4H3.
What are the key properties of CID 174989116?
CID 174989116 has a molecular weight of 380.80 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174989116 is sourced from PubChem (CID 174989116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).