methyl 3-[(2-chloro-4,6-difluoroanilino)methyl]furan-2-carboxylate

C13H10ClF2NO3 — CID 83081479

IUPACmethyl 3-[(2-chloro-4,6-difluoroanilino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNc1c(F)cc(F)cc1Cl
InChIInChI=1S/C13H10ClF2NO3/c1-19-13(18)12-7(2-3-20-12)6-17-11-9(14)4-8(15)5-10(11)16/h2-5,17H,6H2,1H3
InChIKeyJKMZCTYAODKRQB-UHFFFAOYSA-N
MW301.68 g/mol
LogP3.61
Rot. Bonds4

About methyl 3-[(2-chloro-4,6-difluoroanilino)methyl]furan-2-carboxylate

methyl 3-[(2-chloro-4,6-difluoroanilino)methyl]furan-2-carboxylate (PubChem CID 83081479) has the molecular formula C13H10ClF2NO3 and a molecular weight of 301.68 g/mol. Its IUPAC name is methyl 3-[(2-chloro-4,6-difluoroanilino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-4,6-difluoroanilino)methyl]furan-2-carboxylate
PubChem CID83081479
Molecular FormulaC13H10ClF2NO3
Molecular Weight301.68 g/mol
Exact Mass301.03
IUPAC Namemethyl 3-[(2-chloro-4,6-difluoroanilino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1occc1CNc1c(F)cc(F)cc1Cl
InChIInChI=1S/C13H10ClF2NO3/c1-19-13(18)12-7(2-3-20-12)6-17-11-9(14)4-8(15)5-10(11)16/h2-5,17H,6H2,1H3
InChIKeyJKMZCTYAODKRQB-UHFFFAOYSA-N
XLogP3.61
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.68
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2-chloro-4,6-difluoroanilino)methyl]benzoate
CID 83074169
methyl 3-[(2,5-difluoroanilino)methyl]furan-2-carboxylate
CID 43759661
methyl 3-[(5-bromo-2,4-difluoroanilino)methyl]furan-2-carboxylate
CID 102853126
methyl 3-[(4-chloro-2-methylanilino)methyl]furan-2-carboxylate
CID 43766587
methyl 3-[(5-carbamoyl-2-fluoroanilino)methyl]furan-2-carboxylate
CID 43783764
methyl 3-[(3-chloro-4-cyanoanilino)methyl]furan-2-carboxylate
CID 43775127
methyl 3-[(2-ethyl-6-methylanilino)methyl]furan-2-carboxylate
CID 60924016
2-chloro-N-[(2,4-dichlorophenyl)methyl]-4,6-difluoroaniline
CID 83081309
2-chloro-N-[(2-ethoxyphenyl)methyl]-4,6-difluoroaniline
CID 83082100
methyl 3-[(2-methoxycarbonylanilino)methyl]furan-2-carboxylate
CID 43774551
methyl 3-[(2-ethylanilino)methyl]furan-2-carboxylate
CID 43425518
methyl 3-[(4-hydroxy-2,5-dimethylanilino)methyl]furan-2-carboxylate
CID 106954118

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloro-4,6-difluoroanilino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 3-[(2-chloro-4,6-difluoroanilino)methyl]furan-2-carboxylate (CID 83081479) is methyl 3-[(2-chloro-4,6-difluoroanilino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-chloro-4,6-difluoroanilino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 3-[(2-chloro-4,6-difluoroanilino)methyl]furan-2-carboxylate is COC(=O)c1occc1CNc1c(F)cc(F)cc1Cl.
What is the InChIKey of methyl 3-[(2-chloro-4,6-difluoroanilino)methyl]furan-2-carboxylate?
The InChIKey is JKMZCTYAODKRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2NO3/c1-19-13(18)12-7(2-3-20-12)6-17-11-9(14)4-8(15)5-10(11)16/h2-5,17H,6H2,1H3.
What are the key properties of methyl 3-[(2-chloro-4,6-difluoroanilino)methyl]furan-2-carboxylate?
methyl 3-[(2-chloro-4,6-difluoroanilino)methyl]furan-2-carboxylate has a molecular weight of 301.68 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloro-4,6-difluoroanilino)methyl]furan-2-carboxylate is sourced from PubChem (CID 83081479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).