methyl 5-[(3-chloro-4-fluoroanilino)methyl]-1H-pyrrole-2-carboxylate

C13H12ClFN2O2 — CID 79415612

IUPACmethyl 5-[(3-chloro-4-fluoroanilino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccc(F)c(Cl)c2)[nH]1
InChIInChI=1S/C13H12ClFN2O2/c1-19-13(18)12-5-3-9(17-12)7-16-8-2-4-11(15)10(14)6-8/h2-6,16-17H,7H2,1H3
InChIKeyMEJRJZPBAVMMTG-UHFFFAOYSA-N
MW282.70 g/mol
LogP3.21
Rot. Bonds4

About methyl 5-[(3-chloro-4-fluoroanilino)methyl]-1H-pyrrole-2-carboxylate

methyl 5-[(3-chloro-4-fluoroanilino)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 79415612) has the molecular formula C13H12ClFN2O2 and a molecular weight of 282.70 g/mol. Its IUPAC name is methyl 5-[(3-chloro-4-fluoroanilino)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3-chloro-4-fluoroanilino)methyl]-1H-pyrrole-2-carboxylate
PubChem CID79415612
Molecular FormulaC13H12ClFN2O2
Molecular Weight282.70 g/mol
Exact Mass282.06
IUPAC Namemethyl 5-[(3-chloro-4-fluoroanilino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccc(F)c(Cl)c2)[nH]1
InChIInChI=1S/C13H12ClFN2O2/c1-19-13(18)12-5-3-9(17-12)7-16-8-2-4-11(15)10(14)6-8/h2-6,16-17H,7H2,1H3
InChIKeyMEJRJZPBAVMMTG-UHFFFAOYSA-N
XLogP3.21
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]benzoic acid
CID 79408033
methyl 5-[(3,4-dicyanoanilino)methyl]-1H-pyrrole-2-carboxylate
CID 107788431
methyl 5-[(4-methoxy-3-methylanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79415382
methyl 5-[[4-(carbamoylamino)anilino]methyl]-1H-pyrrole-2-carboxylate
CID 79407152
methyl 5-[(4-propoxyanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79406436
methyl 4-[(3,4-dichloroanilino)methyl]-2-fluorobenzoate
CID 106699545
methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate
CID 43715392
methyl 5-[(propan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415276
methyl 5-(chlorosulfonylmethyl)-1H-pyrrole-2-carboxylate
CID 87285870
3-chloro-4-fluoro-N-(1H-pyrazol-5-ylmethyl)aniline
CID 43662509
2-[4-[(3-chloro-4-fluoroanilino)methyl]-2-methoxyphenoxy]acetamide
CID 66525668
methyl 5-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 79407021

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-chloro-4-fluoroanilino)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[(3-chloro-4-fluoroanilino)methyl]-1H-pyrrole-2-carboxylate (CID 79415612) is methyl 5-[(3-chloro-4-fluoroanilino)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[(3-chloro-4-fluoroanilino)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[(3-chloro-4-fluoroanilino)methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CNc2ccc(F)c(Cl)c2)[nH]1.
What is the InChIKey of methyl 5-[(3-chloro-4-fluoroanilino)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is MEJRJZPBAVMMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2/c1-19-13(18)12-5-3-9(17-12)7-16-8-2-4-11(15)10(14)6-8/h2-6,16-17H,7H2,1H3.
What are the key properties of methyl 5-[(3-chloro-4-fluoroanilino)methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[(3-chloro-4-fluoroanilino)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 282.70 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-chloro-4-fluoroanilino)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79415612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).