CID 174102769

C17H33BBrF2O2P — CID 174102769

IUPAC—
SMILES[B]C(F)(C(C)C)C(F)(P)C(C)(C)CCOC(C)(C)COC(C)(C)Br
InChIInChI=1S/C17H33BBrF2O2P/c1-12(2)16(18,20)17(21,24)13(3,4)9-10-22-14(5,6)11-23-15(7,8)19/h12H,9-11,24H2,1-8H3
InChIKeyMXTXFERHWZUVOY-UHFFFAOYSA-N
MW429.14 g/mol
LogP5.38
Rot. Bonds10

About CID 174102769

CID 174102769 (PubChem CID 174102769) has the molecular formula C17H33BBrF2O2P and a molecular weight of 429.14 g/mol.

Molecular Properties

Compound NameCID 174102769
PubChem CID174102769
Molecular FormulaC17H33BBrF2O2P
Molecular Weight429.14 g/mol
Exact Mass428.15
IUPAC Name—
SMILES[B]C(F)(C(C)C)C(F)(P)C(C)(C)CCOC(C)(C)COC(C)(C)Br
InChIInChI=1S/C17H33BBrF2O2P/c1-12(2)16(18,20)17(21,24)13(3,4)9-10-22-14(5,6)11-23-15(7,8)19/h12H,9-11,24H2,1-8H3
InChIKeyMXTXFERHWZUVOY-UHFFFAOYSA-N
XLogP5.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.14
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174102769?
The IUPAC name of CID 174102769 (CID 174102769) is not available.
What is the SMILES notation for CID 174102769?
The canonical SMILES for CID 174102769 is [B]C(F)(C(C)C)C(F)(P)C(C)(C)CCOC(C)(C)COC(C)(C)Br.
What is the InChIKey of CID 174102769?
The InChIKey is MXTXFERHWZUVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33BBrF2O2P/c1-12(2)16(18,20)17(21,24)13(3,4)9-10-22-14(5,6)11-23-15(7,8)19/h12H,9-11,24H2,1-8H3.
What are the key properties of CID 174102769?
CID 174102769 has a molecular weight of 429.14 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174102769 is sourced from PubChem (CID 174102769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).