(2-chloro-3-fluorophenyl)methyl 3-amino-5-fluoro-4-methylbenzoate

C15H12ClF2NO2 — CID 115984102

IUPAC(2-chloro-3-fluorophenyl)methyl 3-amino-5-fluoro-4-methylbenzoate
SMILESCc1c(N)cc(C(=O)OCc2cccc(F)c2Cl)cc1F
InChIInChI=1S/C15H12ClF2NO2/c1-8-12(18)5-10(6-13(8)19)15(20)21-7-9-3-2-4-11(17)14(9)16/h2-6H,7,19H2,1H3
InChIKeyYZTOZGYDWHCLGE-UHFFFAOYSA-N
MW311.72 g/mol
LogP3.87
Rot. Bonds3

About (2-chloro-3-fluorophenyl)methyl 3-amino-5-fluoro-4-methylbenzoate

(2-chloro-3-fluorophenyl)methyl 3-amino-5-fluoro-4-methylbenzoate (PubChem CID 115984102) has the molecular formula C15H12ClF2NO2 and a molecular weight of 311.72 g/mol. Its IUPAC name is (2-chloro-3-fluorophenyl)methyl 3-amino-5-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name(2-chloro-3-fluorophenyl)methyl 3-amino-5-fluoro-4-methylbenzoate
PubChem CID115984102
Molecular FormulaC15H12ClF2NO2
Molecular Weight311.72 g/mol
Exact Mass311.05
IUPAC Name(2-chloro-3-fluorophenyl)methyl 3-amino-5-fluoro-4-methylbenzoate
SMILESCc1c(N)cc(C(=O)OCc2cccc(F)c2Cl)cc1F
InChIInChI=1S/C15H12ClF2NO2/c1-8-12(18)5-10(6-13(8)19)15(20)21-7-9-3-2-4-11(17)14(9)16/h2-6H,7,19H2,1H3
InChIKeyYZTOZGYDWHCLGE-UHFFFAOYSA-N
XLogP3.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 53.87
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-2-fluorophenyl)methyl 3-amino-5-fluoro-4-methylbenzoate
CID 102858217
(2-chloro-3-fluorophenyl)methyl 3-amino-4-chlorobenzoate
CID 115984089
(2-chloro-4-fluorophenyl)methyl 3-amino-5-fluoro-4-methylbenzoate
CID 61315278
(2-chloro-3-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate
CID 115984109
(2-chlorophenyl)methyl 3-amino-4-fluorobenzoate
CID 61277657
2-methoxyethyl 3-amino-5-fluoro-4-methylbenzoate
CID 61309264
propyl 3-amino-5-fluoro-4-methylbenzoate
CID 61308274
(2-chloro-3-fluorophenyl)methyl 4-amino-1-ethylpyrrole-2-carboxylate
CID 115984103
(2,3-dichlorophenyl)methyl 3,5-diaminobenzoate
CID 107309367
3-phenylpropyl 3-amino-5-fluoro-4-methylbenzoate
CID 61315466
(2-fluorophenyl)methyl 3-fluoro-4-methylbenzoate
CID 52515102
3-methylbutyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310243

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-fluorophenyl)methyl 3-amino-5-fluoro-4-methylbenzoate?
The IUPAC name of (2-chloro-3-fluorophenyl)methyl 3-amino-5-fluoro-4-methylbenzoate (CID 115984102) is (2-chloro-3-fluorophenyl)methyl 3-amino-5-fluoro-4-methylbenzoate.
What is the SMILES notation for (2-chloro-3-fluorophenyl)methyl 3-amino-5-fluoro-4-methylbenzoate?
The canonical SMILES for (2-chloro-3-fluorophenyl)methyl 3-amino-5-fluoro-4-methylbenzoate is Cc1c(N)cc(C(=O)OCc2cccc(F)c2Cl)cc1F.
What is the InChIKey of (2-chloro-3-fluorophenyl)methyl 3-amino-5-fluoro-4-methylbenzoate?
The InChIKey is YZTOZGYDWHCLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2NO2/c1-8-12(18)5-10(6-13(8)19)15(20)21-7-9-3-2-4-11(17)14(9)16/h2-6H,7,19H2,1H3.
What are the key properties of (2-chloro-3-fluorophenyl)methyl 3-amino-5-fluoro-4-methylbenzoate?
(2-chloro-3-fluorophenyl)methyl 3-amino-5-fluoro-4-methylbenzoate has a molecular weight of 311.72 g/mol, XLogP of 3.87, 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 3-amino-5-fluoro-4-methylbenzoate is sourced from PubChem (CID 115984102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).