CID 177322013

C18H26F2IN2O- — CID 177322013

IUPAC—
SMILESCC1C2CCC[I-]CC2CCN1C(=O)/C(C#N)=C\C(C)(C)C(F)F
InChIInChI=1S/C18H26F2IN2O/c1-12-15-5-4-7-21-10-13(15)6-8-23(12)16(24)14(11-22)9-18(2,3)17(19)20/h9,12-13,15,17H,4-8,10H2,1-3H3/q-1/b14-9-
InChIKeyVQXWGAHDMXYRKP-ZROIWOOFSA-N
MW451.32 g/mol
LogP0.46
Rot. Bonds3

About CID 177322013

CID 177322013 (PubChem CID 177322013) has the molecular formula C18H26F2IN2O- and a molecular weight of 451.32 g/mol.

Molecular Properties

Compound NameCID 177322013
PubChem CID177322013
Molecular FormulaC18H26F2IN2O-
Molecular Weight451.32 g/mol
Exact Mass451.11
IUPAC Name—
SMILESCC1C2CCC[I-]CC2CCN1C(=O)/C(C#N)=C\C(C)(C)C(F)F
InChIInChI=1S/C18H26F2IN2O/c1-12-15-5-4-7-21-10-13(15)6-8-23(12)16(24)14(11-22)9-18(2,3)17(19)20/h9,12-13,15,17H,4-8,10H2,1-3H3/q-1/b14-9-
InChIKeyVQXWGAHDMXYRKP-ZROIWOOFSA-N
XLogP0.46
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177322013?
The IUPAC name of CID 177322013 (CID 177322013) is not available.
What is the SMILES notation for CID 177322013?
The canonical SMILES for CID 177322013 is CC1C2CCC[I-]CC2CCN1C(=O)/C(C#N)=C\C(C)(C)C(F)F.
What is the InChIKey of CID 177322013?
The InChIKey is VQXWGAHDMXYRKP-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H26F2IN2O/c1-12-15-5-4-7-21-10-13(15)6-8-23(12)16(24)14(11-22)9-18(2,3)17(19)20/h9,12-13,15,17H,4-8,10H2,1-3H3/q-1/b14-9-.
What are the key properties of CID 177322013?
CID 177322013 has a molecular weight of 451.32 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177322013 is sourced from PubChem (CID 177322013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).