(4-chloro-3-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate

C14H9Cl3FNO2 — CID 107885837

IUPAC(4-chloro-3-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate
SMILESNc1cc(Cl)c(Cl)c(C(=O)OCc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C14H9Cl3FNO2/c15-10-2-1-7(3-12(10)18)6-21-14(20)9-4-8(19)5-11(16)13(9)17/h1-5H,6,19H2
InChIKeyNINSBUFNOZBSIU-UHFFFAOYSA-N
MW348.59 g/mol
LogP4.73
Rot. Bonds3

About (4-chloro-3-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate

(4-chloro-3-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate (PubChem CID 107885837) has the molecular formula C14H9Cl3FNO2 and a molecular weight of 348.59 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate
PubChem CID107885837
Molecular FormulaC14H9Cl3FNO2
Molecular Weight348.59 g/mol
Exact Mass346.97
IUPAC Name(4-chloro-3-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate
SMILESNc1cc(Cl)c(Cl)c(C(=O)OCc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C14H9Cl3FNO2/c15-10-2-1-7(3-12(10)18)6-21-14(20)9-4-8(19)5-11(16)13(9)17/h1-5H,6,19H2
InChIKeyNINSBUFNOZBSIU-UHFFFAOYSA-N
XLogP4.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.59
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-3-fluorophenyl)methyl 3-amino-2-chlorobenzoate
CID 107885824
(2-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 103720382
(3-methylphenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 107199230
(4-chloro-3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 107885804
(4-chloro-3-fluorophenyl)methyl 3-amino-5-methylbenzoate
CID 107885829
(4-chloro-3-fluorophenyl)methyl 3-aminobenzoate
CID 102801945
(3-chloro-2-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 107199283
(3-chloro-4-fluorophenyl)methyl 4-amino-2-fluorobenzoate
CID 102979055
(3-chloro-4-fluorophenyl)methyl 5-amino-2-methylbenzoate
CID 103040742
(4-fluorophenyl)methyl 4-amino-2-chlorobenzoate
CID 61236840
(4-chloro-3-fluorophenyl)methyl 4-amino-1-propylpyrrole-2-carboxylate
CID 107885792
(1-ethylpyrazol-4-yl)methyl 5-amino-2,3-dichlorobenzoate
CID 107199246

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate?
The IUPAC name of (4-chloro-3-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate (CID 107885837) is (4-chloro-3-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate.
What is the SMILES notation for (4-chloro-3-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate?
The canonical SMILES for (4-chloro-3-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate is Nc1cc(Cl)c(Cl)c(C(=O)OCc2ccc(Cl)c(F)c2)c1.
What is the InChIKey of (4-chloro-3-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate?
The InChIKey is NINSBUFNOZBSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3FNO2/c15-10-2-1-7(3-12(10)18)6-21-14(20)9-4-8(19)5-11(16)13(9)17/h1-5H,6,19H2.
What are the key properties of (4-chloro-3-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate?
(4-chloro-3-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate has a molecular weight of 348.59 g/mol, XLogP of 4.73, 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 5-amino-2,3-dichlorobenzoate is sourced from PubChem (CID 107885837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).