methyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate

C15H12Cl2FNO2 — CID 114841641

IUPACmethyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NCc1cc(Cl)ccc1F
InChIInChI=1S/C15H12Cl2FNO2/c1-21-15(20)12-4-2-11(17)7-14(12)19-8-9-6-10(16)3-5-13(9)18/h2-7,19H,8H2,1H3
InChIKeyACZFCVAQYZLKTF-UHFFFAOYSA-N
MW328.17 g/mol
LogP4.53
Rot. Bonds4

About methyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate

methyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate (PubChem CID 114841641) has the molecular formula C15H12Cl2FNO2 and a molecular weight of 328.17 g/mol. Its IUPAC name is methyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
PubChem CID114841641
Molecular FormulaC15H12Cl2FNO2
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Namemethyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NCc1cc(Cl)ccc1F
InChIInChI=1S/C15H12Cl2FNO2/c1-21-15(20)12-4-2-11(17)7-14(12)19-8-9-6-10(16)3-5-13(9)18/h2-7,19H,8H2,1H3
InChIKeyACZFCVAQYZLKTF-UHFFFAOYSA-N
XLogP4.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841534
methyl 4-chloro-2-[(2,4-dichlorophenyl)methylamino]benzoate
CID 43230186
methyl 2-[(5-bromo-2-fluorophenyl)methylamino]-5-chlorobenzoate
CID 43678754
methyl 4-chloro-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzoate
CID 107123927
methyl 4-chloro-2-[[2-(2-fluorophenyl)acetyl]amino]benzoate
CID 2090617
methyl 4-chloro-2-[(5-chlorofuran-2-yl)methylamino]benzoate
CID 60780204
methyl 4-chloro-2-(ethylsulfonylmethylamino)benzoate
CID 57198531
methyl 4-chloro-2-[(5-iodofuran-2-yl)methylamino]benzoate
CID 43780351
methyl 5-chloro-2-[(2,3-difluorophenyl)methylamino]benzoate
CID 63668566
methyl 4-chloro-2-(1H-pyrazol-5-ylmethylamino)benzoate
CID 43680666
methyl 4-chloro-2-[(6-methyl-3-pyridinyl)methylamino]benzoate
CID 104821857
methyl 2-acetamido-4-chlorobenzoate
CID 2800203

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate?
The IUPAC name of methyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate (CID 114841641) is methyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate?
The canonical SMILES for methyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate is COC(=O)c1ccc(Cl)cc1NCc1cc(Cl)ccc1F.
What is the InChIKey of methyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate?
The InChIKey is ACZFCVAQYZLKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2FNO2/c1-21-15(20)12-4-2-11(17)7-14(12)19-8-9-6-10(16)3-5-13(9)18/h2-7,19H,8H2,1H3.
What are the key properties of methyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate?
methyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate has a molecular weight of 328.17 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate is sourced from PubChem (CID 114841641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).