methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]propanoate

C12H14ClF2NO3 — CID 43425032

IUPACmethyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]propanoate
SMILESCOC(=O)CCNCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C12H14ClF2NO3/c1-18-11(17)4-5-16-7-8-6-9(13)2-3-10(8)19-12(14)15/h2-3,6,12,16H,4-5,7H2,1H3
InChIKeyHSOJAQQWDSPMOW-UHFFFAOYSA-N
MW293.70 g/mol
LogP2.59
Rot. Bonds7

About methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]propanoate

methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]propanoate (PubChem CID 43425032) has the molecular formula C12H14ClF2NO3 and a molecular weight of 293.70 g/mol. Its IUPAC name is methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]propanoate
PubChem CID43425032
Molecular FormulaC12H14ClF2NO3
Molecular Weight293.70 g/mol
Exact Mass293.06
IUPAC Namemethyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]propanoate
SMILESCOC(=O)CCNCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C12H14ClF2NO3/c1-18-11(17)4-5-16-7-8-6-9(13)2-3-10(8)19-12(14)15/h2-3,6,12,16H,4-5,7H2,1H3
InChIKeyHSOJAQQWDSPMOW-UHFFFAOYSA-N
XLogP2.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.70
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]ethanol
CID 43424974
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine
CID 43234453
5-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]pentan-1-ol
CID 107302833
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-methylhexan-1-amine
CID 115325198
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 43425082
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 43214102
2-chloro-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]prop-2-en-1-amine
CID 115702536
(2R)-2-amino-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]propanamide
CID 119340956
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-thiophen-2-ylethanamine
CID 43425059
methyl 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-propylamino]acetate
CID 62013118
methyl 6-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111709206
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylbutan-1-amine
CID 62693915

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]propanoate?
The IUPAC name of methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]propanoate (CID 43425032) is methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]propanoate.
What is the SMILES notation for methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]propanoate?
The canonical SMILES for methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]propanoate is COC(=O)CCNCc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]propanoate?
The InChIKey is HSOJAQQWDSPMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NO3/c1-18-11(17)4-5-16-7-8-6-9(13)2-3-10(8)19-12(14)15/h2-3,6,12,16H,4-5,7H2,1H3.
What are the key properties of methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]propanoate?
methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]propanoate has a molecular weight of 293.70 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]propanoate is sourced from PubChem (CID 43425032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).