methyl 5-[(4-chloro-3-fluorophenyl)-(methylamino)methyl]furan-2-carboxylate

C14H13ClFNO3 — CID 107998878

IUPACmethyl 5-[(4-chloro-3-fluorophenyl)-(methylamino)methyl]furan-2-carboxylate
SMILESCNC(c1ccc(Cl)c(F)c1)c1ccc(C(=O)OC)o1
InChIInChI=1S/C14H13ClFNO3/c1-17-13(8-3-4-9(15)10(16)7-8)11-5-6-12(20-11)14(18)19-2/h3-7,13,17H,1-2H3
InChIKeyJFJXDXNLIGINBH-UHFFFAOYSA-N
MW297.71 g/mol
LogP3.17
Rot. Bonds4

About methyl 5-[(4-chloro-3-fluorophenyl)-(methylamino)methyl]furan-2-carboxylate

methyl 5-[(4-chloro-3-fluorophenyl)-(methylamino)methyl]furan-2-carboxylate (PubChem CID 107998878) has the molecular formula C14H13ClFNO3 and a molecular weight of 297.71 g/mol. Its IUPAC name is methyl 5-[(4-chloro-3-fluorophenyl)-(methylamino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-chloro-3-fluorophenyl)-(methylamino)methyl]furan-2-carboxylate
PubChem CID107998878
Molecular FormulaC14H13ClFNO3
Molecular Weight297.71 g/mol
Exact Mass297.06
IUPAC Namemethyl 5-[(4-chloro-3-fluorophenyl)-(methylamino)methyl]furan-2-carboxylate
SMILESCNC(c1ccc(Cl)c(F)c1)c1ccc(C(=O)OC)o1
InChIInChI=1S/C14H13ClFNO3/c1-17-13(8-3-4-9(15)10(16)7-8)11-5-6-12(20-11)14(18)19-2/h3-7,13,17H,1-2H3
InChIKeyJFJXDXNLIGINBH-UHFFFAOYSA-N
XLogP3.17
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.71
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(3,4-dichlorophenyl)-hydroxymethyl]furan-2-carboxylate
CID 106945920
methyl 5-[(3,4-difluorophenyl)-hydroxymethyl]furan-2-carboxylate
CID 106945966
1-(4-chloro-3-fluorophenyl)-1-(4,5-dimethylfuran-2-yl)-N-methylmethanamine
CID 114249068
1-(4-chloro-3-fluorophenyl)-1-(3,4-dichlorophenyl)-N-methylmethanamine
CID 107991696
methyl 5-[1-(3-chloro-4-fluorophenoxy)ethyl]furan-2-carboxylate
CID 79084598
1-(4-chloro-3-fluorophenyl)-1-(4-fluoro-3,5-dimethylphenyl)-N-methylmethanamine
CID 107998783
1-(4-chloro-3-fluorophenyl)-N-methyl-1-(2,3,4-trifluorophenyl)methanamine
CID 107993161
1-(4-chloro-3-fluorophenyl)-1-(3-methoxyphenyl)-N-methylmethanamine
CID 107991860
methyl 5-[(2-chloro-6-fluorophenyl)-hydroxymethyl]furan-2-carboxylate
CID 106945940
1-(4-chloro-3-fluorophenyl)-1-(4-fluoro-3-methylphenyl)-N-methylmethanamine
CID 107992985
1-(4-chloro-3-fluorophenyl)-N-methyl-1-(4-propan-2-yloxyphenyl)methanamine
CID 107993056
methyl 5-[amino-(3-bromo-4-fluorophenyl)methyl]furan-2-carboxylate
CID 107950825

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-chloro-3-fluorophenyl)-(methylamino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(4-chloro-3-fluorophenyl)-(methylamino)methyl]furan-2-carboxylate (CID 107998878) is methyl 5-[(4-chloro-3-fluorophenyl)-(methylamino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-chloro-3-fluorophenyl)-(methylamino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(4-chloro-3-fluorophenyl)-(methylamino)methyl]furan-2-carboxylate is CNC(c1ccc(Cl)c(F)c1)c1ccc(C(=O)OC)o1.
What is the InChIKey of methyl 5-[(4-chloro-3-fluorophenyl)-(methylamino)methyl]furan-2-carboxylate?
The InChIKey is JFJXDXNLIGINBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO3/c1-17-13(8-3-4-9(15)10(16)7-8)11-5-6-12(20-11)14(18)19-2/h3-7,13,17H,1-2H3.
What are the key properties of methyl 5-[(4-chloro-3-fluorophenyl)-(methylamino)methyl]furan-2-carboxylate?
methyl 5-[(4-chloro-3-fluorophenyl)-(methylamino)methyl]furan-2-carboxylate has a molecular weight of 297.71 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-chloro-3-fluorophenyl)-(methylamino)methyl]furan-2-carboxylate is sourced from PubChem (CID 107998878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).