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

C18H19F2NO2 — CID 124570688

IUPACmethyl 3-[[[(1R)-1-(2,4-difluorophenyl)propyl]amino]methyl]benzoate
SMILESCC[C@@H](NCc1cccc(C(=O)OC)c1)c1ccc(F)cc1F
InChIInChI=1S/C18H19F2NO2/c1-3-17(15-8-7-14(19)10-16(15)20)21-11-12-5-4-6-13(9-12)18(22)23-2/h4-10,17,21H,3,11H2,1-2H3/t17-/m1/s1
InChIKeyDXALGMCBXFYRRV-QGZVFWFLSA-N
MW319.35 g/mol
LogP3.99
Rot. Bonds6

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

methyl 3-[[[(1R)-1-(2,4-difluorophenyl)propyl]amino]methyl]benzoate (PubChem CID 124570688) has the molecular formula C18H19F2NO2 and a molecular weight of 319.35 g/mol. Its IUPAC name is methyl 3-[[[(1R)-1-(2,4-difluorophenyl)propyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[(1R)-1-(2,4-difluorophenyl)propyl]amino]methyl]benzoate
PubChem CID124570688
Molecular FormulaC18H19F2NO2
Molecular Weight319.35 g/mol
Exact Mass319.14
IUPAC Namemethyl 3-[[[(1R)-1-(2,4-difluorophenyl)propyl]amino]methyl]benzoate
SMILESCC[C@@H](NCc1cccc(C(=O)OC)c1)c1ccc(F)cc1F
InChIInChI=1S/C18H19F2NO2/c1-3-17(15-8-7-14(19)10-16(15)20)21-11-12-5-4-6-13(9-12)18(22)23-2/h4-10,17,21H,3,11H2,1-2H3/t17-/m1/s1
InChIKeyDXALGMCBXFYRRV-QGZVFWFLSA-N
XLogP3.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]benzoate
CID 124572671
methyl 3-[(4-fluoroanilino)methyl]benzoate
CID 86720703
methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoate
CID 67150363
methyl 3-fluorobenzoate
CID 521184
methyl 3-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzoate
CID 79143786
(1R)-1-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]propan-1-amine
CID 28970329
methyl 3-(2,4-difluorophenyl)-3-(ethylamino)propanoate
CID 65234652
3-amino-N-[1-(2,4-difluorophenyl)propyl]propanamide
CID 119330684
methyl 3-(hydrazinylmethyl)benzoate;hydrochloride
CID 67019529
methyl 3-(acetamidomethyl)benzoate
CID 20717921
1-(2,4-difluorophenyl)ethyl 3-(methylsulfonylmethyl)benzoate
CID 51124408
methyl 3-propylbenzoate
CID 12861009

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[(1R)-1-(2,4-difluorophenyl)propyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-[[[(1R)-1-(2,4-difluorophenyl)propyl]amino]methyl]benzoate (CID 124570688) is methyl 3-[[[(1R)-1-(2,4-difluorophenyl)propyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[[(1R)-1-(2,4-difluorophenyl)propyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[[(1R)-1-(2,4-difluorophenyl)propyl]amino]methyl]benzoate is CC[C@@H](NCc1cccc(C(=O)OC)c1)c1ccc(F)cc1F.
What is the InChIKey of methyl 3-[[[(1R)-1-(2,4-difluorophenyl)propyl]amino]methyl]benzoate?
The InChIKey is DXALGMCBXFYRRV-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H19F2NO2/c1-3-17(15-8-7-14(19)10-16(15)20)21-11-12-5-4-6-13(9-12)18(22)23-2/h4-10,17,21H,3,11H2,1-2H3/t17-/m1/s1.
What are the key properties of methyl 3-[[[(1R)-1-(2,4-difluorophenyl)propyl]amino]methyl]benzoate?
methyl 3-[[[(1R)-1-(2,4-difluorophenyl)propyl]amino]methyl]benzoate has a molecular weight of 319.35 g/mol, XLogP of 3.99, 6 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)propyl]amino]methyl]benzoate is sourced from PubChem (CID 124570688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).