(2-chloro-6-fluorophenyl)methyl 3-amino-4-methylbenzoate

C15H13ClFNO2 — CID 60665527

IUPAC(2-chloro-6-fluorophenyl)methyl 3-amino-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2c(F)cccc2Cl)cc1N
InChIInChI=1S/C15H13ClFNO2/c1-9-5-6-10(7-14(9)18)15(19)20-8-11-12(16)3-2-4-13(11)17/h2-7H,8,18H2,1H3
InChIKeyICTRKHDXECUKEC-UHFFFAOYSA-N
MW293.72 g/mol
LogP3.73
Rot. Bonds3

About (2-chloro-6-fluorophenyl)methyl 3-amino-4-methylbenzoate

(2-chloro-6-fluorophenyl)methyl 3-amino-4-methylbenzoate (PubChem CID 60665527) has the molecular formula C15H13ClFNO2 and a molecular weight of 293.72 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 3-amino-4-methylbenzoate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 3-amino-4-methylbenzoate
PubChem CID60665527
Molecular FormulaC15H13ClFNO2
Molecular Weight293.72 g/mol
Exact Mass293.06
IUPAC Name(2-chloro-6-fluorophenyl)methyl 3-amino-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2c(F)cccc2Cl)cc1N
InChIInChI=1S/C15H13ClFNO2/c1-9-5-6-10(7-14(9)18)15(19)20-8-11-12(16)3-2-4-13(11)17/h2-7H,8,18H2,1H3
InChIKeyICTRKHDXECUKEC-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 ≤ 500293.72
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-chloro-6-fluorophenyl)methyl 3-amino-4-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

(2,6-dichlorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665539
(2,6-difluorophenyl)methyl 4-amino-3-chlorobenzoate
CID 103993256
5-[(2-chloro-6-fluorophenyl)methoxy]-2-methylaniline
CID 39365275
(2-chloro-6-fluorophenyl)methyl 2-amino-6-chlorobenzoate
CID 63661844
(2,4,6-trimethylphenyl)methyl 3-amino-4-methylbenzoate
CID 63450626
(3-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665478
(2,6-dichlorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706266
1-(3-amino-4-methylphenyl)-2-(2,6-dichlorophenyl)ethanone
CID 116550897
(4-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665526
(2-chloro-6-fluorophenyl)methyl 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 7359071
(2-chloro-6-fluorophenyl)methyl 4-(methylamino)-3-nitrobenzoate
CID 18274690
(2-chloro-6-fluorophenyl)methyl 2,3,4,5,6-pentafluorobenzoate
CID 91742427

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-amino-4-methylbenzoate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-amino-4-methylbenzoate (CID 60665527) is (2-chloro-6-fluorophenyl)methyl 3-amino-4-methylbenzoate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 3-amino-4-methylbenzoate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 3-amino-4-methylbenzoate is Cc1ccc(C(=O)OCc2c(F)cccc2Cl)cc1N.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 3-amino-4-methylbenzoate?
The InChIKey is ICTRKHDXECUKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO2/c1-9-5-6-10(7-14(9)18)15(19)20-8-11-12(16)3-2-4-13(11)17/h2-7H,8,18H2,1H3.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 3-amino-4-methylbenzoate?
(2-chloro-6-fluorophenyl)methyl 3-amino-4-methylbenzoate has a molecular weight of 293.72 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 (2-chloro-6-fluorophenyl)methyl 3-amino-4-methylbenzoate is sourced from PubChem (CID 60665527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).