(2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate

C14H10Cl2FNO2 — CID 102619590

IUPAC(2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate
SMILESNc1ccc(Cl)cc1C(=O)OCc1cc(F)ccc1Cl
InChIInChI=1S/C14H10Cl2FNO2/c15-9-1-4-13(18)11(6-9)14(19)20-7-8-5-10(17)2-3-12(8)16/h1-6H,7,18H2
InChIKeyMWLYPPATUYFLCR-UHFFFAOYSA-N
MW314.14 g/mol
LogP4.07
Rot. Bonds3

About (2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate

(2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate (PubChem CID 102619590) has the molecular formula C14H10Cl2FNO2 and a molecular weight of 314.14 g/mol. Its IUPAC name is (2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate.

Molecular Properties

Compound Name(2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate
PubChem CID102619590
Molecular FormulaC14H10Cl2FNO2
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Name(2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate
SMILESNc1ccc(Cl)cc1C(=O)OCc1cc(F)ccc1Cl
InChIInChI=1S/C14H10Cl2FNO2/c15-9-1-4-13(18)11(6-9)14(19)20-7-8-5-10(17)2-3-12(8)16/h1-6H,7,18H2
InChIKeyMWLYPPATUYFLCR-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'}

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Related Compounds

(2,5-difluorophenyl)methyl 2-amino-3-chlorobenzoate
CID 115547754
(4-chloro-2-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate
CID 114857748
(2-methoxy-5-methylphenyl)methyl 2-amino-5-chlorobenzoate
CID 63450676
(2-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62816495
(5-bromo-2-methoxyphenyl)methyl 2-amino-5-chlorobenzoate
CID 63450456
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-chlorobenzoate
CID 16600204
(2-bromo-5-fluorophenyl)methyl 3-amino-4-chlorobenzoate
CID 63450673
(2-cyanophenyl)methyl 2-amino-5-chlorobenzoate
CID 60643327
(2,4-difluorophenyl)methyl 2-amino-5-methoxybenzoate
CID 62197226
(3,5-dimethylphenyl)methyl 2-amino-5-chlorobenzoate
CID 60644529
(5-chloro-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 103049423
(2-bromo-5-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815451

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate?
The IUPAC name of (2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate (CID 102619590) is (2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate.
What is the SMILES notation for (2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate?
The canonical SMILES for (2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate is Nc1ccc(Cl)cc1C(=O)OCc1cc(F)ccc1Cl.
What is the InChIKey of (2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate?
The InChIKey is MWLYPPATUYFLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2FNO2/c15-9-1-4-13(18)11(6-9)14(19)20-7-8-5-10(17)2-3-12(8)16/h1-6H,7,18H2.
What are the key properties of (2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate?
(2-chloro-5-fluorophenyl)methyl 2-amino-5-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 (2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate is sourced from PubChem (CID 102619590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).