methyl 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-propylamino]acetate

C14H18ClF2NO3 — CID 62013118

IUPACmethyl 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)Cc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C14H18ClF2NO3/c1-3-6-18(9-13(19)20-2)8-10-7-11(15)4-5-12(10)21-14(16)17/h4-5,7,14H,3,6,8-9H2,1-2H3
InChIKeyYQRBDJNMVYFECR-UHFFFAOYSA-N
MW321.75 g/mol
LogP3.33
Rot. Bonds8

About methyl 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-propylamino]acetate

methyl 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-propylamino]acetate (PubChem CID 62013118) has the molecular formula C14H18ClF2NO3 and a molecular weight of 321.75 g/mol. Its IUPAC name is methyl 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-propylamino]acetate
PubChem CID62013118
Molecular FormulaC14H18ClF2NO3
Molecular Weight321.75 g/mol
Exact Mass321.09
IUPAC Namemethyl 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)Cc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C14H18ClF2NO3/c1-3-6-18(9-13(19)20-2)8-10-7-11(15)4-5-12(10)21-14(16)17/h4-5,7,14H,3,6,8-9H2,1-2H3
InChIKeyYQRBDJNMVYFECR-UHFFFAOYSA-N
XLogP3.33
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.75
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid
CID 61009362
2-[(2-amino-2-oxoethyl)-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]amino]acetic acid
CID 107440793
methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]propanoate
CID 43425032
methyl 2-[(4-chloro-2-fluorophenyl)methyl-ethylamino]acetate
CID 114857988
methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]-2-methylpropanoate
CID 60965747
ethyl 2-[(4-chloro-2-fluorophenyl)methyl-propylamino]acetate
CID 114857982
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]propanoic acid
CID 62639812
2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-2-methylpentanoic acid
CID 43619420
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 43425082
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-prop-2-enylamino]ethanol
CID 115631731
4-chloro-2-[(dipropylamino)methyl]phenol
CID 82977690
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 43214102

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-propylamino]acetate?
The IUPAC name of methyl 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-propylamino]acetate (CID 62013118) is methyl 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-propylamino]acetate.
What is the SMILES notation for methyl 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-propylamino]acetate?
The canonical SMILES for methyl 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-propylamino]acetate is CCCN(CC(=O)OC)Cc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of methyl 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-propylamino]acetate?
The InChIKey is YQRBDJNMVYFECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF2NO3/c1-3-6-18(9-13(19)20-2)8-10-7-11(15)4-5-12(10)21-14(16)17/h4-5,7,14H,3,6,8-9H2,1-2H3.
What are the key properties of methyl 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-propylamino]acetate?
methyl 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-propylamino]acetate has a molecular weight of 321.75 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-propylamino]acetate is sourced from PubChem (CID 62013118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).