(3-chloro-2-fluorophenyl)methyl 2-amino-5-methoxybenzoate

C15H13ClFNO3 — CID 102858198

IUPAC(3-chloro-2-fluorophenyl)methyl 2-amino-5-methoxybenzoate
SMILESCOc1ccc(N)c(C(=O)OCc2cccc(Cl)c2F)c1
InChIInChI=1S/C15H13ClFNO3/c1-20-10-5-6-13(18)11(7-10)15(19)21-8-9-3-2-4-12(16)14(9)17/h2-7H,8,18H2,1H3
InChIKeyCLQXVLRQCBEASQ-UHFFFAOYSA-N
MW309.72 g/mol
LogP3.43
Rot. Bonds4

About (3-chloro-2-fluorophenyl)methyl 2-amino-5-methoxybenzoate

(3-chloro-2-fluorophenyl)methyl 2-amino-5-methoxybenzoate (PubChem CID 102858198) has the molecular formula C15H13ClFNO3 and a molecular weight of 309.72 g/mol. Its IUPAC name is (3-chloro-2-fluorophenyl)methyl 2-amino-5-methoxybenzoate.

Molecular Properties

Compound Name(3-chloro-2-fluorophenyl)methyl 2-amino-5-methoxybenzoate
PubChem CID102858198
Molecular FormulaC15H13ClFNO3
Molecular Weight309.72 g/mol
Exact Mass309.06
IUPAC Name(3-chloro-2-fluorophenyl)methyl 2-amino-5-methoxybenzoate
SMILESCOc1ccc(N)c(C(=O)OCc2cccc(Cl)c2F)c1
InChIInChI=1S/C15H13ClFNO3/c1-20-10-5-6-13(18)11(7-10)15(19)21-8-9-3-2-4-12(16)14(9)17/h2-7H,8,18H2,1H3
InChIKeyCLQXVLRQCBEASQ-UHFFFAOYSA-N
XLogP3.43
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-2-fluorophenyl)methyl 2,4-diaminobenzoate
CID 102858189
(2,4-difluorophenyl)methyl 2-amino-5-methoxybenzoate
CID 62197226
(2-fluoro-4-methoxyphenyl)methyl 2-amino-3-chlorobenzoate
CID 102878422
(3-chloro-2-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 107199283
(4-fluorophenyl)methyl 2-amino-5-methoxybenzoate
CID 61321680
(2-fluoro-3-methoxyphenyl)methyl 4-amino-3-chlorobenzoate
CID 104794399
methyl 2-amino-5-(3-chloro-2-fluorophenoxy)benzoate
CID 116689734
(3-chloro-2-fluorophenyl)methyl 3-amino-5-fluoro-4-methylbenzoate
CID 102858217
(2,5-dimethoxyphenyl)methyl 2-chlorobenzoate
CID 60606971
(3-chloro-2-fluorophenyl)methyl 3-amino-5-bromobenzoate
CID 102858239
(2,3-difluorophenyl)methyl 4-amino-2-chlorobenzoate
CID 61238817
(2-fluoro-3-methoxyphenyl)methyl 4-amino-3-methylbenzoate
CID 104794363

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-fluorophenyl)methyl 2-amino-5-methoxybenzoate?
The IUPAC name of (3-chloro-2-fluorophenyl)methyl 2-amino-5-methoxybenzoate (CID 102858198) is (3-chloro-2-fluorophenyl)methyl 2-amino-5-methoxybenzoate.
What is the SMILES notation for (3-chloro-2-fluorophenyl)methyl 2-amino-5-methoxybenzoate?
The canonical SMILES for (3-chloro-2-fluorophenyl)methyl 2-amino-5-methoxybenzoate is COc1ccc(N)c(C(=O)OCc2cccc(Cl)c2F)c1.
What is the InChIKey of (3-chloro-2-fluorophenyl)methyl 2-amino-5-methoxybenzoate?
The InChIKey is CLQXVLRQCBEASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO3/c1-20-10-5-6-13(18)11(7-10)15(19)21-8-9-3-2-4-12(16)14(9)17/h2-7H,8,18H2,1H3.
What are the key properties of (3-chloro-2-fluorophenyl)methyl 2-amino-5-methoxybenzoate?
(3-chloro-2-fluorophenyl)methyl 2-amino-5-methoxybenzoate has a molecular weight of 309.72 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-fluorophenyl)methyl 2-amino-5-methoxybenzoate is sourced from PubChem (CID 102858198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).