(5-chloro-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate

C16H15ClFNO2 — CID 103049423

IUPAC(5-chloro-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCc2cc(Cl)ccc2F)cc1N
InChIInChI=1S/C16H15ClFNO2/c1-9-5-10(2)15(19)7-13(9)16(20)21-8-11-6-12(17)3-4-14(11)18/h3-7H,8,19H2,1-2H3
InChIKeyYIDBMFHZVFDWTI-UHFFFAOYSA-N
MW307.75 g/mol
LogP4.04
Rot. Bonds3

About (5-chloro-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate

(5-chloro-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate (PubChem CID 103049423) has the molecular formula C16H15ClFNO2 and a molecular weight of 307.75 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate.

Molecular Properties

Compound Name(5-chloro-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate
PubChem CID103049423
Molecular FormulaC16H15ClFNO2
Molecular Weight307.75 g/mol
Exact Mass307.08
IUPAC Name(5-chloro-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCc2cc(Cl)ccc2F)cc1N
InChIInChI=1S/C16H15ClFNO2/c1-9-5-10(2)15(19)7-13(9)16(20)21-8-11-6-12(17)3-4-14(11)18/h3-7H,8,19H2,1-2H3
InChIKeyYIDBMFHZVFDWTI-UHFFFAOYSA-N
XLogP4.04
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 54.04
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

(4-chlorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706084
(4-bromo-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706123
(4-fluoro-2-methylphenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706195
(2,6-dichlorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706266
(5-chloro-2-fluorophenyl)methyl 3-amino-4-chlorobenzoate
CID 103049371
(2,6-dimethylphenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706186
1-(3-amino-4-methylphenyl)-2-(5-chloro-2-fluorophenyl)ethanone
CID 103052274
(4-chloro-2-fluorophenyl)methyl 2-amino-4,5-difluorobenzoate
CID 114857748
(2-chloro-5-fluorophenyl)methyl 2-amino-5-chlorobenzoate
CID 102619590
(4,5-dimethoxy-2-methylphenyl)methyl 5-chloro-2-fluorobenzoate
CID 8620660
(5-bromo-2-fluorophenyl)methyl 5-amino-2-chlorobenzoate
CID 61321831
2-methoxyethyl 5-amino-2,4-dimethylbenzoate
CID 104538496

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate?
The IUPAC name of (5-chloro-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate (CID 103049423) is (5-chloro-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate.
What is the SMILES notation for (5-chloro-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate?
The canonical SMILES for (5-chloro-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate is Cc1cc(C)c(C(=O)OCc2cc(Cl)ccc2F)cc1N.
What is the InChIKey of (5-chloro-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate?
The InChIKey is YIDBMFHZVFDWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO2/c1-9-5-10(2)15(19)7-13(9)16(20)21-8-11-6-12(17)3-4-14(11)18/h3-7H,8,19H2,1-2H3.
What are the key properties of (5-chloro-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate?
(5-chloro-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate has a molecular weight of 307.75 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate is sourced from PubChem (CID 103049423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).