methyl 4-[(3,4-dichloroanilino)methyl]-2-fluorobenzoate

C15H12Cl2FNO2 — CID 106699545

IUPACmethyl 4-[(3,4-dichloroanilino)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CNc2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C15H12Cl2FNO2/c1-21-15(20)11-4-2-9(6-14(11)18)8-19-10-3-5-12(16)13(17)7-10/h2-7,19H,8H2,1H3
InChIKeyOJORIBYFWOJYTE-UHFFFAOYSA-N
MW328.17 g/mol
LogP4.53
Rot. Bonds4

About methyl 4-[(3,4-dichloroanilino)methyl]-2-fluorobenzoate

methyl 4-[(3,4-dichloroanilino)methyl]-2-fluorobenzoate (PubChem CID 106699545) has the molecular formula C15H12Cl2FNO2 and a molecular weight of 328.17 g/mol. Its IUPAC name is methyl 4-[(3,4-dichloroanilino)methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(3,4-dichloroanilino)methyl]-2-fluorobenzoate
PubChem CID106699545
Molecular FormulaC15H12Cl2FNO2
Molecular Weight328.17 g/mol
Exact Mass327.02
IUPAC Namemethyl 4-[(3,4-dichloroanilino)methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CNc2ccc(Cl)c(Cl)c2)cc1F
InChIInChI=1S/C15H12Cl2FNO2/c1-21-15(20)11-4-2-9(6-14(11)18)8-19-10-3-5-12(16)13(17)7-10/h2-7,19H,8H2,1H3
InChIKeyOJORIBYFWOJYTE-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 4-[(3-bromo-4-chloroanilino)methyl]-2-fluorobenzoate
CID 106700212
methyl 2-fluoro-4-[(3-methylanilino)methyl]benzoate
CID 106699466
methyl 2-fluoro-4-[(pyridin-3-ylamino)methyl]benzoate
CID 126507621
methyl 4-[(3,4-dichlorophenyl)sulfanylmethyl]-2-fluorobenzoate
CID 106698679
methyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate
CID 79671769
methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate
CID 106700478
methyl 4-[(2,6-dibromoanilino)methyl]-2-fluorobenzoate
CID 107601031
2-fluoro-4-[(4-fluoro-3-methoxyanilino)methyl]benzoic acid
CID 106700567
methyl 2-fluoro-4-[(2-methylanilino)methyl]benzoate
CID 106699598
2-chloro-5-[(3-fluoro-4-methylphenyl)methylamino]benzamide
CID 63646371
methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate
CID 106699571
methyl 4-[(4-chloro-3-fluorophenoxy)methyl]-2-fluorobenzoate
CID 106698483

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,4-dichloroanilino)methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[(3,4-dichloroanilino)methyl]-2-fluorobenzoate (CID 106699545) is methyl 4-[(3,4-dichloroanilino)methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[(3,4-dichloroanilino)methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[(3,4-dichloroanilino)methyl]-2-fluorobenzoate is COC(=O)c1ccc(CNc2ccc(Cl)c(Cl)c2)cc1F.
What is the InChIKey of methyl 4-[(3,4-dichloroanilino)methyl]-2-fluorobenzoate?
The InChIKey is OJORIBYFWOJYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2FNO2/c1-21-15(20)11-4-2-9(6-14(11)18)8-19-10-3-5-12(16)13(17)7-10/h2-7,19H,8H2,1H3.
What are the key properties of methyl 4-[(3,4-dichloroanilino)methyl]-2-fluorobenzoate?
methyl 4-[(3,4-dichloroanilino)methyl]-2-fluorobenzoate 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-[(3,4-dichloroanilino)methyl]-2-fluorobenzoate is sourced from PubChem (CID 106699545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).