methyl 2-fluoro-4-[(2-methylanilino)methyl]benzoate

C16H16FNO2 — CID 106699598

IUPACmethyl 2-fluoro-4-[(2-methylanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ccccc2C)cc1F
InChIInChI=1S/C16H16FNO2/c1-11-5-3-4-6-15(11)18-10-12-7-8-13(14(17)9-12)16(19)20-2/h3-9,18H,10H2,1-2H3
InChIKeySXXKEIQUEAXJBF-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.53
Rot. Bonds4

About methyl 2-fluoro-4-[(2-methylanilino)methyl]benzoate

methyl 2-fluoro-4-[(2-methylanilino)methyl]benzoate (PubChem CID 106699598) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is methyl 2-fluoro-4-[(2-methylanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[(2-methylanilino)methyl]benzoate
PubChem CID106699598
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Namemethyl 2-fluoro-4-[(2-methylanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNc2ccccc2C)cc1F
InChIInChI=1S/C16H16FNO2/c1-11-5-3-4-6-15(11)18-10-12-7-8-13(14(17)9-12)16(19)20-2/h3-9,18H,10H2,1-2H3
InChIKeySXXKEIQUEAXJBF-UHFFFAOYSA-N
XLogP3.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate
CID 106699571
methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-2-methylbenzoate
CID 63644529
methyl 2-fluoro-4-[(3-methylanilino)methyl]benzoate
CID 106699466
methyl 4-[(2,6-dibromoanilino)methyl]-2-fluorobenzoate
CID 107601031
methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 63644860
methyl 2-[(3,4-difluorophenyl)methylamino]-4-fluorobenzoate
CID 43735155
2-fluoro-4-[(2-fluoroanilino)methyl]benzoic acid
CID 106699613
methyl 2-fluoro-4-[(pyridin-3-ylamino)methyl]benzoate
CID 126507621
methyl 2-fluoro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzoate
CID 106700478
methyl 4-[(benzylsulfonylamino)methyl]-2-fluorobenzoate
CID 126506140
methyl 4-[(3,4-dichloroanilino)methyl]-2-fluorobenzoate
CID 106699545
methyl 2-fluoro-4-[[(2-methoxy-2-oxoethyl)amino]methyl]benzoate
CID 106699486

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[(2-methylanilino)methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[(2-methylanilino)methyl]benzoate (CID 106699598) is methyl 2-fluoro-4-[(2-methylanilino)methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[(2-methylanilino)methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[(2-methylanilino)methyl]benzoate is COC(=O)c1ccc(CNc2ccccc2C)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[(2-methylanilino)methyl]benzoate?
The InChIKey is SXXKEIQUEAXJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-11-5-3-4-6-15(11)18-10-12-7-8-13(14(17)9-12)16(19)20-2/h3-9,18H,10H2,1-2H3.
What are the key properties of methyl 2-fluoro-4-[(2-methylanilino)methyl]benzoate?
methyl 2-fluoro-4-[(2-methylanilino)methyl]benzoate has a molecular weight of 273.31 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[(2-methylanilino)methyl]benzoate is sourced from PubChem (CID 106699598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).