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

C15H13ClFNO2 — CID 103040758

IUPAC(3-chloro-4-fluorophenyl)methyl 4-amino-2-methylbenzoate
SMILESCc1cc(N)ccc1C(=O)OCc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H13ClFNO2/c1-9-6-11(18)3-4-12(9)15(19)20-8-10-2-5-14(17)13(16)7-10/h2-7H,8,18H2,1H3
InChIKeyVOFKGXRCZZOGCZ-UHFFFAOYSA-N
MW293.73 g/mol
LogP3.73
Rot. Bonds3

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

(3-chloro-4-fluorophenyl)methyl 4-amino-2-methylbenzoate (PubChem CID 103040758) has the molecular formula C15H13ClFNO2 and a molecular weight of 293.73 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)methyl 4-amino-2-methylbenzoate.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)methyl 4-amino-2-methylbenzoate
PubChem CID103040758
Molecular FormulaC15H13ClFNO2
Molecular Weight293.73 g/mol
Exact Mass293.06
IUPAC Name(3-chloro-4-fluorophenyl)methyl 4-amino-2-methylbenzoate
SMILESCc1cc(N)ccc1C(=O)OCc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H13ClFNO2/c1-9-6-11(18)3-4-12(9)15(19)20-8-10-2-5-14(17)13(16)7-10/h2-7H,8,18H2,1H3
InChIKeyVOFKGXRCZZOGCZ-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 5-amino-2-methylbenzoate
CID 103040742
(3-chloro-4-fluorophenyl)methyl 4-amino-2-fluorobenzoate
CID 102979055
(3,4-dichlorophenyl)methyl 4-amino-2-methylbenzoate
CID 63450120
(3-chloro-4-fluorophenyl)methyl 2-amino-4-fluorobenzoate
CID 103040783
(3-chloro-4-fluorophenyl)methyl 3-amino-2-methylbenzoate
CID 103040739
(2,6-dichlorophenyl)methyl 4-amino-2-methylbenzoate
CID 63450771
(3-chloro-4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 103040763
(4-fluorophenyl)methyl 4-amino-2-chlorobenzoate
CID 61236840
(4-chlorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706084
[4-(hydroxymethyl)phenyl]methyl 4-amino-2-chlorobenzoate
CID 115970023
ethyl 4-[(3-chloro-4-fluorophenyl)methoxy]benzoate
CID 103037722
(4-chlorophenyl)methyl 2,4-dichlorobenzoate
CID 962047

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)methyl 4-amino-2-methylbenzoate?
The IUPAC name of (3-chloro-4-fluorophenyl)methyl 4-amino-2-methylbenzoate (CID 103040758) is (3-chloro-4-fluorophenyl)methyl 4-amino-2-methylbenzoate.
What is the SMILES notation for (3-chloro-4-fluorophenyl)methyl 4-amino-2-methylbenzoate?
The canonical SMILES for (3-chloro-4-fluorophenyl)methyl 4-amino-2-methylbenzoate is Cc1cc(N)ccc1C(=O)OCc1ccc(F)c(Cl)c1.
What is the InChIKey of (3-chloro-4-fluorophenyl)methyl 4-amino-2-methylbenzoate?
The InChIKey is VOFKGXRCZZOGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO2/c1-9-6-11(18)3-4-12(9)15(19)20-8-10-2-5-14(17)13(16)7-10/h2-7H,8,18H2,1H3.
What are the key properties of (3-chloro-4-fluorophenyl)methyl 4-amino-2-methylbenzoate?
(3-chloro-4-fluorophenyl)methyl 4-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 4-amino-2-methylbenzoate is sourced from PubChem (CID 103040758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).