CID 89134439

C7H5BClFO — CID 89134439

IUPAC—
SMILES[B]C1C=CC(C(=O)Cl)=CC1F
InChIInChI=1S/C7H5BClFO/c8-5-2-1-4(7(9)11)3-6(5)10/h1-3,5-6H
InChIKeyLYWLJBNWBNHTFE-UHFFFAOYSA-N
MW170.38 g/mol
LogP1.54
Rot. Bonds1

About CID 89134439

CID 89134439 (PubChem CID 89134439) has the molecular formula C7H5BClFO and a molecular weight of 170.38 g/mol.

Molecular Properties

Compound NameCID 89134439
PubChem CID89134439
Molecular FormulaC7H5BClFO
Molecular Weight170.38 g/mol
Exact Mass170.01
IUPAC Name—
SMILES[B]C1C=CC(C(=O)Cl)=CC1F
InChIInChI=1S/C7H5BClFO/c8-5-2-1-4(7(9)11)3-6(5)10/h1-3,5-6H
InChIKeyLYWLJBNWBNHTFE-UHFFFAOYSA-N
XLogP1.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.38
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 89134439 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzoyl chloride;yttrium
CID 58817471
2,6-Difluorocyclohexa-1,5-diene-1-carbonyl chloride
CID 45081479
[(2Z)-4-carbonochloridoyl-1-fluoropenta-2,4-dienylidene]tungsten
CID 58879961
5-Fluoro-2-methylidenehexa-3,5-dienoyl chloride
CID 91050419
4-Chloro-2,4-difluorocyclohexa-1,5-diene-1-carbonyl chloride
CID 122453517
4-Fluorocyclohexa-1,5-diene-1-carbonyl chloride
CID 123543262
4-Fluorocyclohexa-1,3-diene-1-carbonyl chloride
CID 123827950
2-Fluorocyclohexa-1,5-diene-1-carbonyl chloride
CID 132059224
3-Fluorocyclohexa-1,3-diene-1-carbonyl chloride
CID 132059443
4-Chloro-4-fluorocyclohexa-1,5-diene-1-carbonyl chloride
CID 142649339
(2E)-2-(1-fluoroethenyl)penta-2,4-dienoyl chloride
CID 144274499
(2E)-2-ethenyl-4-fluoropenta-2,4-dienoyl chloride
CID 144504108

Frequently Asked Questions

What is the IUPAC name of CID 89134439?
The IUPAC name of CID 89134439 (CID 89134439) is not available.
What is the SMILES notation for CID 89134439?
The canonical SMILES for CID 89134439 is [B]C1C=CC(C(=O)Cl)=CC1F.
What is the InChIKey of CID 89134439?
The InChIKey is LYWLJBNWBNHTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BClFO/c8-5-2-1-4(7(9)11)3-6(5)10/h1-3,5-6H.
What are the key properties of CID 89134439?
CID 89134439 has a molecular weight of 170.38 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89134439 is sourced from PubChem (CID 89134439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).