methyl 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]benzoate

C17H17F2NO2 — CID 124572671

IUPACmethyl 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CN[C@H](C)c2ccc(F)cc2F)c1
InChIInChI=1S/C17H17F2NO2/c1-11(15-7-6-14(18)9-16(15)19)20-10-12-4-3-5-13(8-12)17(21)22-2/h3-9,11,20H,10H2,1-2H3/t11-/m1/s1
InChIKeyYBDSDPHUTREMLP-LLVKDONJSA-N
MW305.32 g/mol
LogP3.60
Rot. Bonds5

About methyl 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]benzoate

methyl 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]benzoate (PubChem CID 124572671) has the molecular formula C17H17F2NO2 and a molecular weight of 305.32 g/mol. Its IUPAC name is methyl 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]benzoate
PubChem CID124572671
Molecular FormulaC17H17F2NO2
Molecular Weight305.32 g/mol
Exact Mass305.12
IUPAC Namemethyl 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CN[C@H](C)c2ccc(F)cc2F)c1
InChIInChI=1S/C17H17F2NO2/c1-11(15-7-6-14(18)9-16(15)19)20-10-12-4-3-5-13(8-12)17(21)22-2/h3-9,11,20H,10H2,1-2H3/t11-/m1/s1
InChIKeyYBDSDPHUTREMLP-LLVKDONJSA-N
XLogP3.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[[[(1R)-1-(2,4-difluorophenyl)propyl]amino]methyl]benzoate
CID 124570688
(1R)-1-(2,4-difluorophenyl)-N-[(3-phenylmethoxyphenyl)methyl]ethanamine
CID 41061626
methyl 3-[(4-fluoroanilino)methyl]benzoate
CID 86720703
methyl 4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoate
CID 28682924
3-[[1-(2-methoxyphenyl)ethylamino]methyl]benzamide
CID 43664720
3-fluoro-4-[1-[(3-methoxyphenyl)methylamino]ethyl]phenol
CID 107714930
1-(2,5-difluorophenyl)-N-[[3-(methoxymethyl)phenyl]methyl]ethanamine
CID 61004386
N-(2,6-difluorophenyl)-2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]acetamide
CID 9369757
3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 103258711
1-[3-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone
CID 25365387
methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoate
CID 67150363
1-(2,4-difluorophenyl)ethyl 3-(methylsulfonylmethyl)benzoate
CID 51124408

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]benzoate (CID 124572671) is methyl 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]benzoate is COC(=O)c1cccc(CN[C@H](C)c2ccc(F)cc2F)c1.
What is the InChIKey of methyl 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]benzoate?
The InChIKey is YBDSDPHUTREMLP-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17F2NO2/c1-11(15-7-6-14(18)9-16(15)19)20-10-12-4-3-5-13(8-12)17(21)22-2/h3-9,11,20H,10H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]benzoate?
methyl 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]benzoate has a molecular weight of 305.32 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]benzoate is sourced from PubChem (CID 124572671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).