(4-chloro-3-fluorophenyl)methyl 3-amino-5-methylbenzoate

C15H13ClFNO2 — CID 107885829

IUPAC(4-chloro-3-fluorophenyl)methyl 3-amino-5-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C15H13ClFNO2/c1-9-4-11(7-12(18)5-9)15(19)20-8-10-2-3-13(16)14(17)6-10/h2-7H,8,18H2,1H3
InChIKeyCVSDXBLWUNGRTG-UHFFFAOYSA-N
MW293.73 g/mol
LogP3.73
Rot. Bonds3

About (4-chloro-3-fluorophenyl)methyl 3-amino-5-methylbenzoate

(4-chloro-3-fluorophenyl)methyl 3-amino-5-methylbenzoate (PubChem CID 107885829) has the molecular formula C15H13ClFNO2 and a molecular weight of 293.73 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl)methyl 3-amino-5-methylbenzoate.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl)methyl 3-amino-5-methylbenzoate
PubChem CID107885829
Molecular FormulaC15H13ClFNO2
Molecular Weight293.73 g/mol
Exact Mass293.06
IUPAC Name(4-chloro-3-fluorophenyl)methyl 3-amino-5-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C15H13ClFNO2/c1-9-4-11(7-12(18)5-9)15(19)20-8-10-2-3-13(16)14(17)6-10/h2-7H,8,18H2,1H3
InChIKeyCVSDXBLWUNGRTG-UHFFFAOYSA-N
XLogP3.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-chloro-3-fluorophenyl)methyl 3-amino-5-methylbenzoate 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

(4-chloro-3-fluorophenyl)methyl 3-aminobenzoate
CID 102801945
(4-chloro-3-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 107885837
2-(4-chloro-3-fluorophenyl)-1-(3,5-dimethylphenyl)ethanone
CID 107890556
(3,5-dimethylphenyl)methyl 3-amino-4-chlorobenzoate
CID 60644644
1-chloro-4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzene
CID 107888358
(4-chloro-3-fluorophenyl)methyl 3-amino-2-chlorobenzoate
CID 107885824
(4-chloro-3-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 107885792
benzyl 3,5-dimethylbenzoate
CID 54359872
(4-chloro-3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 107885804
(2-chloro-4-cyanophenyl)methyl 3-amino-5-methylbenzoate
CID 102669615
[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methyl-[[4-[[[4-[(3,5-dimethylbenzoyl)oxymethyl]phenyl]methylazaniumyl]methyl]phenyl]methyl]azanium
CID 101211856
methyl 4-amino-3-[(4-chloro-3-fluorophenyl)methoxy]benzoate
CID 107882843

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl)methyl 3-amino-5-methylbenzoate?
The IUPAC name of (4-chloro-3-fluorophenyl)methyl 3-amino-5-methylbenzoate (CID 107885829) is (4-chloro-3-fluorophenyl)methyl 3-amino-5-methylbenzoate.
What is the SMILES notation for (4-chloro-3-fluorophenyl)methyl 3-amino-5-methylbenzoate?
The canonical SMILES for (4-chloro-3-fluorophenyl)methyl 3-amino-5-methylbenzoate is Cc1cc(N)cc(C(=O)OCc2ccc(Cl)c(F)c2)c1.
What is the InChIKey of (4-chloro-3-fluorophenyl)methyl 3-amino-5-methylbenzoate?
The InChIKey is CVSDXBLWUNGRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO2/c1-9-4-11(7-12(18)5-9)15(19)20-8-10-2-3-13(16)14(17)6-10/h2-7H,8,18H2,1H3.
What are the key properties of (4-chloro-3-fluorophenyl)methyl 3-amino-5-methylbenzoate?
(4-chloro-3-fluorophenyl)methyl 3-amino-5-methylbenzoate has a molecular weight of 293.73 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluorophenyl)methyl 3-amino-5-methylbenzoate is sourced from PubChem (CID 107885829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).