butyl 4-chloro-3-fluorobenzoate

C11H12ClFO2 — CID 107989502

IUPACbutyl 4-chloro-3-fluorobenzoate
SMILESCCCCOC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H12ClFO2/c1-2-3-6-15-11(14)8-4-5-9(12)10(13)7-8/h4-5,7H,2-3,6H2,1H3
InChIKeyPGSWZPXBSKCDCT-UHFFFAOYSA-N
MW230.67 g/mol
LogP3.44
Rot. Bonds4

About butyl 4-chloro-3-fluorobenzoate

butyl 4-chloro-3-fluorobenzoate (PubChem CID 107989502) has the molecular formula C11H12ClFO2 and a molecular weight of 230.67 g/mol. Its IUPAC name is butyl 4-chloro-3-fluorobenzoate.

Molecular Properties

Compound Namebutyl 4-chloro-3-fluorobenzoate
PubChem CID107989502
Molecular FormulaC11H12ClFO2
Molecular Weight230.67 g/mol
Exact Mass230.05
IUPAC Namebutyl 4-chloro-3-fluorobenzoate
SMILESCCCCOC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H12ClFO2/c1-2-3-6-15-11(14)8-4-5-9(12)10(13)7-8/h4-5,7H,2-3,6H2,1H3
InChIKeyPGSWZPXBSKCDCT-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.67
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butyl 4-chloro-3-fluorobenzoate 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

butyl 3-chloro-4-fluorobenzoate
CID 79020284
tetradecyl 3,4-difluorobenzoate
CID 91717371
heptyl 3,4-dichlorobenzoate
CID 122397829
butyl 4-fluoro-3-methylbenzoate
CID 63297434
butyl 4-(bromomethyl)-3-fluorobenzoate
CID 126546035
butyl 3-fluoro-4-[(E)-prop-1-enyl]benzoate
CID 143073085
butyl 3-chlorosulfonyl-4-fluorobenzoate
CID 65395773
N,N-dimethylmethanamine;hexadecyl 3,4-dichlorobenzoate
CID 70451741
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
pentyl 3-fluoro-4-nitrobenzoate
CID 63841506
butyl 3-chloro-1H-indole-5-carboxylate
CID 174487827
2-(butylamino)ethyl 3,4-difluorobenzoate
CID 82532364

Frequently Asked Questions

What is the IUPAC name of butyl 4-chloro-3-fluorobenzoate?
The IUPAC name of butyl 4-chloro-3-fluorobenzoate (CID 107989502) is butyl 4-chloro-3-fluorobenzoate.
What is the SMILES notation for butyl 4-chloro-3-fluorobenzoate?
The canonical SMILES for butyl 4-chloro-3-fluorobenzoate is CCCCOC(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of butyl 4-chloro-3-fluorobenzoate?
The InChIKey is PGSWZPXBSKCDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO2/c1-2-3-6-15-11(14)8-4-5-9(12)10(13)7-8/h4-5,7H,2-3,6H2,1H3.
What are the key properties of butyl 4-chloro-3-fluorobenzoate?
butyl 4-chloro-3-fluorobenzoate has a molecular weight of 230.67 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-chloro-3-fluorobenzoate is sourced from PubChem (CID 107989502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).