CID 177321664

C18H23F3IN2O- — CID 177321664

IUPAC—
SMILESCC1C2CC[I-]CCC2CCN1C(=O)/C(C#N)=C\C1(C(F)(F)F)CC1
InChIInChI=1S/C18H23F3IN2O/c1-12-15-3-8-22-7-2-13(15)4-9-24(12)16(25)14(11-23)10-17(5-6-17)18(19,20)21/h10,12-13,15H,2-9H2,1H3/q-1/b14-10-
InChIKeyJBVXCCNYRHWWDG-UVTDQMKNSA-N
MW467.29 g/mol
LogP0.51
Rot. Bonds2

About CID 177321664

CID 177321664 (PubChem CID 177321664) has the molecular formula C18H23F3IN2O- and a molecular weight of 467.29 g/mol.

Molecular Properties

Compound NameCID 177321664
PubChem CID177321664
Molecular FormulaC18H23F3IN2O-
Molecular Weight467.29 g/mol
Exact Mass467.08
IUPAC Name—
SMILESCC1C2CC[I-]CCC2CCN1C(=O)/C(C#N)=C\C1(C(F)(F)F)CC1
InChIInChI=1S/C18H23F3IN2O/c1-12-15-3-8-22-7-2-13(15)4-9-24(12)16(25)14(11-23)10-17(5-6-17)18(19,20)21/h10,12-13,15H,2-9H2,1H3/q-1/b14-10-
InChIKeyJBVXCCNYRHWWDG-UVTDQMKNSA-N
XLogP0.51
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.29
LogP ≤ 50.51
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 177321664?
The IUPAC name of CID 177321664 (CID 177321664) is not available.
What is the SMILES notation for CID 177321664?
The canonical SMILES for CID 177321664 is CC1C2CC[I-]CCC2CCN1C(=O)/C(C#N)=C\C1(C(F)(F)F)CC1.
What is the InChIKey of CID 177321664?
The InChIKey is JBVXCCNYRHWWDG-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H23F3IN2O/c1-12-15-3-8-22-7-2-13(15)4-9-24(12)16(25)14(11-23)10-17(5-6-17)18(19,20)21/h10,12-13,15H,2-9H2,1H3/q-1/b14-10-.
What are the key properties of CID 177321664?
CID 177321664 has a molecular weight of 467.29 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177321664 is sourced from PubChem (CID 177321664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).