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

C14H9ClF3NO2 — CID 115984109

IUPAC(2-chloro-3-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate
SMILESNc1cc(F)c(F)cc1C(=O)OCc1cccc(F)c1Cl
InChIInChI=1S/C14H9ClF3NO2/c15-13-7(2-1-3-9(13)16)6-21-14(20)8-4-10(17)11(18)5-12(8)19/h1-5H,6,19H2
InChIKeyVNJMTBZASVOJFQ-UHFFFAOYSA-N
MW315.68 g/mol
LogP3.70
Rot. Bonds3

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

(2-chloro-3-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate (PubChem CID 115984109) has the molecular formula C14H9ClF3NO2 and a molecular weight of 315.68 g/mol. Its IUPAC name is (2-chloro-3-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate.

Molecular Properties

Compound Name(2-chloro-3-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate
PubChem CID115984109
Molecular FormulaC14H9ClF3NO2
Molecular Weight315.68 g/mol
Exact Mass315.03
IUPAC Name(2-chloro-3-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate
SMILESNc1cc(F)c(F)cc1C(=O)OCc1cccc(F)c1Cl
InChIInChI=1S/C14H9ClF3NO2/c15-13-7(2-1-3-9(13)16)6-21-14(20)8-4-10(17)11(18)5-12(8)19/h1-5H,6,19H2
InChIKeyVNJMTBZASVOJFQ-UHFFFAOYSA-N
XLogP3.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.68
LogP ≤ 53.70
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-2-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate
CID 114857748
(2-chloro-3-fluorophenyl)methyl 3-amino-4-chlorobenzoate
CID 115984089
(2-chloro-3-fluorophenyl)methyl 3-amino-5-fluoro-4-methylbenzoate
CID 115984102
(3-chloro-2-fluorophenyl)methyl 2,4-diaminobenzoate
CID 102858189
(2,3-difluorophenyl)methyl 5-amino-2,4-difluorobenzoate
CID 61315619
(2,3-difluorophenyl)methyl 4-amino-2-chlorobenzoate
CID 61238817
(2-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 103720382
(2-chloro-3-fluorophenyl)methyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 115984103
(3-chloro-2-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 107199283
(2-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815970
(3-chloro-2-fluorophenyl)methyl 2-amino-5-methoxybenzoate
CID 102858198
(2-fluorophenyl)methyl 4-amino-2-hydroxybenzoate
CID 63933212

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate?
The IUPAC name of (2-chloro-3-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate (CID 115984109) is (2-chloro-3-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate.
What is the SMILES notation for (2-chloro-3-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate?
The canonical SMILES for (2-chloro-3-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate is Nc1cc(F)c(F)cc1C(=O)OCc1cccc(F)c1Cl.
What is the InChIKey of (2-chloro-3-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate?
The InChIKey is VNJMTBZASVOJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO2/c15-13-7(2-1-3-9(13)16)6-21-14(20)8-4-10(17)11(18)5-12(8)19/h1-5H,6,19H2.
What are the key properties of (2-chloro-3-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate?
(2-chloro-3-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate has a molecular weight of 315.68 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate is sourced from PubChem (CID 115984109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).