(4-chloro-3-fluorophenyl)methyl 3-amino-2-chlorobenzoate

C14H10Cl2FNO2 — CID 107885824

IUPAC(4-chloro-3-fluorophenyl)methyl 3-amino-2-chlorobenzoate
SMILESNc1cccc(C(=O)OCc2ccc(Cl)c(F)c2)c1Cl
InChIInChI=1S/C14H10Cl2FNO2/c15-10-5-4-8(6-11(10)17)7-20-14(19)9-2-1-3-12(18)13(9)16/h1-6H,7,18H2
InChIKeySTPCGPALMLPBES-UHFFFAOYSA-N
MW314.14 g/mol
LogP4.07
Rot. Bonds3

About (4-chloro-3-fluorophenyl)methyl 3-amino-2-chlorobenzoate

(4-chloro-3-fluorophenyl)methyl 3-amino-2-chlorobenzoate (PubChem CID 107885824) has the molecular formula C14H10Cl2FNO2 and a molecular weight of 314.14 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl)methyl 3-amino-2-chlorobenzoate.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl)methyl 3-amino-2-chlorobenzoate
PubChem CID107885824
Molecular FormulaC14H10Cl2FNO2
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Name(4-chloro-3-fluorophenyl)methyl 3-amino-2-chlorobenzoate
SMILESNc1cccc(C(=O)OCc2ccc(Cl)c(F)c2)c1Cl
InChIInChI=1S/C14H10Cl2FNO2/c15-10-5-4-8(6-11(10)17)7-20-14(19)9-2-1-3-12(18)13(9)16/h1-6H,7,18H2
InChIKeySTPCGPALMLPBES-UHFFFAOYSA-N
XLogP4.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 54.07
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-2-chlorobenzoate 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 5-amino-2,3-dichlorobenzoate
CID 107885837
(4-chloro-3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 107885804
(4-chloro-3-fluorophenyl)methyl 3-aminobenzoate
CID 102801945
(3-chloro-4-fluorophenyl)methyl 3-amino-2-methylbenzoate
CID 103040739
(3,5-dimethylphenyl)methyl 3-amino-2-chlorobenzoate
CID 115936083
pyridin-4-ylmethyl 3-amino-2-chlorobenzoate
CID 112580450
(3-fluoro-4-methoxyphenyl)methyl 2-amino-3-chlorobenzoate
CID 115279805
2-amino-6-[(4-chloro-3-fluorophenyl)methoxy]benzoic acid
CID 107882860
3-chloro-2-[(4-chloro-3-fluorophenyl)methoxy]aniline
CID 107878154
(4-chloro-3-fluorophenyl)methyl 3-amino-5-methylbenzoate
CID 107885829
(4-fluorophenyl)methyl 2-amino-3-chlorobenzoate
CID 115279798
(3-chloro-4-fluorophenyl)methyl 2-amino-4-fluorobenzoate
CID 103040783

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl)methyl 3-amino-2-chlorobenzoate?
The IUPAC name of (4-chloro-3-fluorophenyl)methyl 3-amino-2-chlorobenzoate (CID 107885824) is (4-chloro-3-fluorophenyl)methyl 3-amino-2-chlorobenzoate.
What is the SMILES notation for (4-chloro-3-fluorophenyl)methyl 3-amino-2-chlorobenzoate?
The canonical SMILES for (4-chloro-3-fluorophenyl)methyl 3-amino-2-chlorobenzoate is Nc1cccc(C(=O)OCc2ccc(Cl)c(F)c2)c1Cl.
What is the InChIKey of (4-chloro-3-fluorophenyl)methyl 3-amino-2-chlorobenzoate?
The InChIKey is STPCGPALMLPBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FNO2/c15-10-5-4-8(6-11(10)17)7-20-14(19)9-2-1-3-12(18)13(9)16/h1-6H,7,18H2.
What are the key properties of (4-chloro-3-fluorophenyl)methyl 3-amino-2-chlorobenzoate?
(4-chloro-3-fluorophenyl)methyl 3-amino-2-chlorobenzoate has a molecular weight of 314.14 g/mol, XLogP of 4.07, 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-2-chlorobenzoate is sourced from PubChem (CID 107885824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).