1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-2-carbaldehyde

C12H9ClFNO — CID 112652874

IUPAC1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1Cc1cccc(F)c1Cl
InChIInChI=1S/C12H9ClFNO/c13-12-9(3-1-5-11(12)14)7-15-6-2-4-10(15)8-16/h1-6,8H,7H2
InChIKeyISETVCKLAYXQSJ-UHFFFAOYSA-N
MW237.66 g/mol
LogP3.14
Rot. Bonds3

About 1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-2-carbaldehyde

1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-2-carbaldehyde (PubChem CID 112652874) has the molecular formula C12H9ClFNO and a molecular weight of 237.66 g/mol. Its IUPAC name is 1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-2-carbaldehyde
PubChem CID112652874
Molecular FormulaC12H9ClFNO
Molecular Weight237.66 g/mol
Exact Mass237.04
IUPAC Name1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-2-carbaldehyde
SMILESO=Cc1cccn1Cc1cccc(F)c1Cl
InChIInChI=1S/C12H9ClFNO/c13-12-9(3-1-5-11(12)14)7-15-6-2-4-10(15)8-16/h1-6,8H,7H2
InChIKeyISETVCKLAYXQSJ-UHFFFAOYSA-N
XLogP3.14
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.66
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-2-carbaldehyde 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

1-(naphthalen-1-ylmethyl)pyrrole-2-carbaldehyde
CID 974670
1-[(2-ethylphenyl)methyl]pyrrole-2-carbaldehyde
CID 64693294
1-[(2-chloro-3-fluorophenyl)methyl]-3-methylimidazol-2-one
CID 116624629
ethyl 1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-2-carboxylate
CID 105421948
4-[(2-chloro-3-fluorophenyl)methyl]benzaldehyde
CID 178141700
1-(quinolin-8-ylmethyl)pyrrole-2-carbaldehyde
CID 66410307
5-chloro-1-[(2-chloro-3-fluorophenyl)methyl]pyrimidine-2,4-dione
CID 112549898
4-chloro-1-[(2-chloro-3-fluorophenyl)methyl]indole
CID 116623871
5-chloro-1-[(2-chloro-3-fluorophenyl)methyl]indole
CID 116623355
5-[(2-chloro-3-fluorophenyl)methyl]thieno[3,2-c]pyridin-4-one
CID 103985928
1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-3-carboxylic acid
CID 112652517
[1-[(2-chloro-3-fluorophenyl)methyl]indol-7-yl]methanamine
CID 115984379

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-2-carbaldehyde?
The IUPAC name of 1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-2-carbaldehyde (CID 112652874) is 1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-2-carbaldehyde?
The canonical SMILES for 1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-2-carbaldehyde is O=Cc1cccn1Cc1cccc(F)c1Cl.
What is the InChIKey of 1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-2-carbaldehyde?
The InChIKey is ISETVCKLAYXQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO/c13-12-9(3-1-5-11(12)14)7-15-6-2-4-10(15)8-16/h1-6,8H,7H2.
What are the key properties of 1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-2-carbaldehyde?
1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-2-carbaldehyde has a molecular weight of 237.66 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 112652874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).