(3-fluoro-4-methoxyphenyl)methyl 2-amino-3-chlorobenzoate

C15H13ClFNO3 — CID 115279805

IUPAC(3-fluoro-4-methoxyphenyl)methyl 2-amino-3-chlorobenzoate
SMILESCOc1ccc(COC(=O)c2cccc(Cl)c2N)cc1F
InChIInChI=1S/C15H13ClFNO3/c1-20-13-6-5-9(7-12(13)17)8-21-15(19)10-3-2-4-11(16)14(10)18/h2-7H,8,18H2,1H3
InChIKeyCEMSGXCIPDUDAN-UHFFFAOYSA-N
MW309.72 g/mol
LogP3.43
Rot. Bonds4

About (3-fluoro-4-methoxyphenyl)methyl 2-amino-3-chlorobenzoate

(3-fluoro-4-methoxyphenyl)methyl 2-amino-3-chlorobenzoate (PubChem CID 115279805) has the molecular formula C15H13ClFNO3 and a molecular weight of 309.72 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl 2-amino-3-chlorobenzoate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl 2-amino-3-chlorobenzoate
PubChem CID115279805
Molecular FormulaC15H13ClFNO3
Molecular Weight309.72 g/mol
Exact Mass309.06
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl 2-amino-3-chlorobenzoate
SMILESCOc1ccc(COC(=O)c2cccc(Cl)c2N)cc1F
InChIInChI=1S/C15H13ClFNO3/c1-20-13-6-5-9(7-12(13)17)8-21-15(19)10-3-2-4-11(16)14(10)18/h2-7H,8,18H2,1H3
InChIKeyCEMSGXCIPDUDAN-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-fluoro-4-methoxyphenyl)methyl 2-amino-4-chlorobenzoate
CID 60643048
(3-fluoro-4-methoxyphenyl)methyl naphthalene-1-carboxylate
CID 7785264
(3-fluoro-4-methoxyphenyl)methyl 2,6-dimethoxybenzoate
CID 2629779
(4-fluorophenyl)methyl 2-amino-3-chlorobenzoate
CID 115279798
(2-fluoro-4-methoxyphenyl)methyl 2-amino-3-chlorobenzoate
CID 102878422
(3-fluoro-4-methoxyphenyl)methyl 3-hydroxybenzoate
CID 2627760
(2,5-difluorophenyl)methyl 2-amino-3-chlorobenzoate
CID 115547754
(3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 9491263
(3-fluoro-4-methoxyphenyl)methyl 2-[methyl(phenyl)carbamoyl]benzoate
CID 7738777
(4-chloro-3-fluorophenyl)methyl 3-amino-2-chlorobenzoate
CID 107885824
(3-fluoro-4-methoxyphenyl)methyl 4-chloro-1H-pyrrole-2-carboxylate
CID 18122924
(3-fluoro-4-methoxyphenyl)methyl 3,5-dimethoxybenzoate
CID 2629800

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 2-amino-3-chlorobenzoate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 2-amino-3-chlorobenzoate (CID 115279805) is (3-fluoro-4-methoxyphenyl)methyl 2-amino-3-chlorobenzoate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl 2-amino-3-chlorobenzoate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl 2-amino-3-chlorobenzoate is COc1ccc(COC(=O)c2cccc(Cl)c2N)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl 2-amino-3-chlorobenzoate?
The InChIKey is CEMSGXCIPDUDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO3/c1-20-13-6-5-9(7-12(13)17)8-21-15(19)10-3-2-4-11(16)14(10)18/h2-7H,8,18H2,1H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl 2-amino-3-chlorobenzoate?
(3-fluoro-4-methoxyphenyl)methyl 2-amino-3-chlorobenzoate 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-fluoro-4-methoxyphenyl)methyl 2-amino-3-chlorobenzoate is sourced from PubChem (CID 115279805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).