(3-chloro-4-fluorophenyl)methyl 3-amino-2-methylbenzoate

C15H13ClFNO2 — CID 103040739

IUPAC(3-chloro-4-fluorophenyl)methyl 3-amino-2-methylbenzoate
SMILESCc1c(N)cccc1C(=O)OCc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H13ClFNO2/c1-9-11(3-2-4-14(9)18)15(19)20-8-10-5-6-13(17)12(16)7-10/h2-7H,8,18H2,1H3
InChIKeySFJXIKHBTHTQJM-UHFFFAOYSA-N
MW293.73 g/mol
LogP3.73
Rot. Bonds3

About (3-chloro-4-fluorophenyl)methyl 3-amino-2-methylbenzoate

(3-chloro-4-fluorophenyl)methyl 3-amino-2-methylbenzoate (PubChem CID 103040739) has the molecular formula C15H13ClFNO2 and a molecular weight of 293.73 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)methyl 3-amino-2-methylbenzoate.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)methyl 3-amino-2-methylbenzoate
PubChem CID103040739
Molecular FormulaC15H13ClFNO2
Molecular Weight293.73 g/mol
Exact Mass293.06
IUPAC Name(3-chloro-4-fluorophenyl)methyl 3-amino-2-methylbenzoate
SMILESCc1c(N)cccc1C(=O)OCc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H13ClFNO2/c1-9-11(3-2-4-14(9)18)15(19)20-8-10-5-6-13(17)12(16)7-10/h2-7H,8,18H2,1H3
InChIKeySFJXIKHBTHTQJM-UHFFFAOYSA-N
XLogP3.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 53.73
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

(3-chloro-4-fluorophenyl)methyl 4-amino-2-methylbenzoate
CID 103040758
(3-chloro-4-fluorophenyl)methyl 5-amino-2-methylbenzoate
CID 103040742
(3-chloro-4-fluorophenyl)methyl 2-amino-4-fluorobenzoate
CID 103040783
(4-chloro-3-fluorophenyl)methyl 3-amino-2-chlorobenzoate
CID 107885824
(3-chloro-4-fluorophenyl)methyl 4-amino-2-fluorobenzoate
CID 102979055
(3-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 103040763
(4-methoxyphenyl)methyl 3-amino-2-methylbenzoate
CID 61308912
(4-carbamoylphenyl)methyl 3-amino-2-methylbenzoate
CID 61321139
(3-fluoro-4-methoxyphenyl)methyl 2-amino-3-chlorobenzoate
CID 115279805
(2-chloro-4-cyanophenyl)methyl 3-amino-2-methylbenzoate
CID 102669579
1-(3-amino-2-methylphenyl)-2-(3,4-difluorophenyl)ethanone
CID 116604431
(3,5-dimethylphenyl)methyl 3-amino-2-chlorobenzoate
CID 115936083

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)methyl 3-amino-2-methylbenzoate?
The IUPAC name of (3-chloro-4-fluorophenyl)methyl 3-amino-2-methylbenzoate (CID 103040739) is (3-chloro-4-fluorophenyl)methyl 3-amino-2-methylbenzoate.
What is the SMILES notation for (3-chloro-4-fluorophenyl)methyl 3-amino-2-methylbenzoate?
The canonical SMILES for (3-chloro-4-fluorophenyl)methyl 3-amino-2-methylbenzoate is Cc1c(N)cccc1C(=O)OCc1ccc(F)c(Cl)c1.
What is the InChIKey of (3-chloro-4-fluorophenyl)methyl 3-amino-2-methylbenzoate?
The InChIKey is SFJXIKHBTHTQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO2/c1-9-11(3-2-4-14(9)18)15(19)20-8-10-5-6-13(17)12(16)7-10/h2-7H,8,18H2,1H3.
What are the key properties of (3-chloro-4-fluorophenyl)methyl 3-amino-2-methylbenzoate?
(3-chloro-4-fluorophenyl)methyl 3-amino-2-methylbenzoate has a molecular weight of 293.73 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)methyl 3-amino-2-methylbenzoate is sourced from PubChem (CID 103040739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).