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

C14H18ClF2NO3 — CID 60965747

IUPACmethyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)Cc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C14H18ClF2NO3/c1-9(13(19)20-3)7-18(2)8-10-6-11(15)4-5-12(10)21-14(16)17/h4-6,9,14H,7-8H2,1-3H3
InChIKeyJGTMZMVAURYJDN-UHFFFAOYSA-N
MW321.75 g/mol
LogP3.18
Rot. Bonds7

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

methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]-2-methylpropanoate (PubChem CID 60965747) has the molecular formula C14H18ClF2NO3 and a molecular weight of 321.75 g/mol. Its IUPAC name is methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]-2-methylpropanoate
PubChem CID60965747
Molecular FormulaC14H18ClF2NO3
Molecular Weight321.75 g/mol
Exact Mass321.09
IUPAC Namemethyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)Cc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C14H18ClF2NO3/c1-9(13(19)20-3)7-18(2)8-10-6-11(15)4-5-12(10)21-14(16)17/h4-6,9,14H,7-8H2,1-3H3
InChIKeyJGTMZMVAURYJDN-UHFFFAOYSA-N
XLogP3.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.75
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid
CID 62639812
(2R)-2-amino-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]propanamide
CID 119340956
methyl 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-propylamino]acetate
CID 62013118
methyl 3-[2-(2-bromo-4-chlorophenoxy)ethyl-methylamino]-2-methylpropanoate
CID 60971207
methyl 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoate
CID 62012083
3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65316606
3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid
CID 61009362
3-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 122046921
N-(5-chloro-2-methoxyphenyl)-2-[[2-(difluoromethoxy)phenyl]methyl-methylamino]acetamide
CID 33184219
2-[(2-amino-2-oxoethyl)-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 107440793
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915440
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-(2-methoxyethoxy)methanamine
CID 82715328

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]-2-methylpropanoate (CID 60965747) is methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)Cc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]-2-methylpropanoate?
The InChIKey is JGTMZMVAURYJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF2NO3/c1-9(13(19)20-3)7-18(2)8-10-6-11(15)4-5-12(10)21-14(16)17/h4-6,9,14H,7-8H2,1-3H3.
What are the key properties of methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]-2-methylpropanoate?
methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]-2-methylpropanoate has a molecular weight of 321.75 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]-2-methylpropanoate is sourced from PubChem (CID 60965747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).